1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-2-piperazin-1-ylbenzenesulfonic acid;hydrate

2.1.2 InChI

InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2

2.1.3 InChI Key

ZRQKZWAOIRVBFD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O.O

2.2 Other Identifiers

2.2.1 UNII

2SH110E854

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mcc 135

2. Mcc-135

3. Mcc135

2.3.2 Depositor-Supplied Synonyms

1. Mcc-135

2. 192509-24-3

3. 5-methyl-2-(1-piperazinyl)benzenesulfonic Acid Monohydrate

4. Benzenesulfonic Acid, 5-methyl-2-(1-piperazinyl)-, Monohydrate

5. 2sh110e854

6. Unii-2sh110e854

7. Schembl2853338

8. Chembl4297401

9. Dtxsid20431256

10. Q27255541

11. 5-methyl-2-(piperazin-1-yl)benzenesulfonic Acid Monohydrate

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₈N₂O₄S
Molecular Weight	274.34 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	274.09872823 g/mol
Monoisotopic Mass	274.09872823 g/mol
Topological Polar Surface Area	79 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	346
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

5-Methyl-2-(1-piperazinyl)benzenesulfonic Acid Monohydrate