CAS 84449-85-4

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

Virtual Booth

Contact Supplier

Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

CHEMISTRY

Discover Molecule Insights

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 84449-85-4, [4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate;hydrochloride, Schembl1438899, Fawleufzzqaeda-uhfffaoysa-n, Ns00078464, 6-methanesulfonyloxy- 2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride

Molecular Formula

C₃₀H₃₂ClNO₈S₃

Molecular Weight

666.2 g/mol

InChI Key

FAWLEUFZZQAEDA-UHFFFAOYSA-N

1 2D Structure

CAS 84449-85-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate;hydrochloride

2.1.2 InChI

InChI=1S/C30H31NO8S3.ClH/c1-41(33,34)38-24-12-8-22(9-13-24)30-28(26-15-14-25(20-27(26)40-30)39-42(2,35)36)29(32)21-6-10-23(11-7-21)37-19-18-31-16-4-3-5-17-31;/h6-15,20H,3-5,16-19H2,1-2H3;1H

2.1.3 InChI Key

FAWLEUFZZQAEDA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OS(=O)(=O)C)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84449-85-4

2. [4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] Methanesulfonate;hydrochloride

3. Schembl1438899

4. Fawleufzzqaeda-uhfffaoysa-n

5. Ns00078464

6. 6-methanesulfonyloxy- 2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

7. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl) -3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, Hydrochloride

8. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy) -benzoyl]benzo[b]thiophene, Hydrochloride

9. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo [b]thiophene, Hydrochloride

10. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, Hydrochloride

11. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]-thiophene, Hydrochloride

12. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₂ClNO₈S₃
Molecular Weight	666.2 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	161
Heavy Atom Count	43
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 84449-85-4 manufacturers and suppliers on PharmaCompass

CHEMISTRY

Discover Molecule Insights

What are you looking for?