4-(aminomethyl)benzene-1-sulfonamide hydrate hydrochloride

• ChemBase ID: 293282
• Molecular Formular: C7H13ClN2O3S
• Molecular Mass: 240.70772
• Monoisotopic Mass: 240.03354097
• SMILES: O=S(=O)(c1ccc(CN)cc1)N.Cl.O
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N.O.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH.H2O/c8-5-6-1-3-7(4-2-6)12(9,10)11;;/h1-4H,5,8H2,(H2,9,10,11);1H;1H2
• InChIKey: HSMPLIREMXHZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzene-1-sulfonamide hydrate hydrochloride
• IUPAC Traditional name: emilene hydrate hydrochloride
• Synonyms: 4-(Aminomethyl)benzenesulfonamide hydrochloride hydrate

Database IDs

• PubChem SID: 180678813
• PubChem CID: 21584567

CALCULATED PROPERTIES

• Acid pKa: 10.268118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2564728
• LogD (pH = 7.4): -2.1509197
• Log P: -0.54320914
• Molar Refractivity: 46.6893 cm^3
• Polarizability: 18.980124 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%