CAS 112101-77-6

1 2D Structure

CAS 112101-77-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(2S)-2-aminopropyl]-2-methoxybenzenesulfonamide;hydrochloride

2.1.2 InChI

InChI=1S/C10H16N2O3S.ClH/c1-7(11)5-8-3-4-9(15-2)10(6-8)16(12,13)14;/h3-4,6-7H,5,11H2,1-2H3,(H2,12,13,14);1H/t7-;/m0./s1

2.1.3 InChI Key

KYRRNJIOCLALJQ-FJXQXJEOSA-N

2.1.4 Canonical SMILES

CC(CC1=CC(=C(C=C1)OC)S(=O)(=O)N)N.Cl

2.1.5 Isomeric SMILES

C[C@@H](CC1=CC(=C(C=C1)OC)S(=O)(=O)N)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 112101-77-6

2. (s)-3-(4'-methoxy-3'-sulfonamidophenyl)-2-propylamine Hydrochloride

3. (s)-3-(4 Inverted Exclamation Mark -methoxy-3 Inverted Exclamation Mark -sulfonamidophenyl)-2-propylamine Hydrochloride

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇ClN₂O₃S
Molecular Weight	280.77 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	280.0648413 g/mol
Monoisotopic Mass	280.0648413 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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