3-({[(3-sulfamoylphenyl)methyl]amino}methyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 256276
• Molecular Formular: C14H18ClN3O4S2
• Molecular Mass: 391.89342
• Monoisotopic Mass: 391.04272575
• SMILES: S(=O)(=O)(c1cc(CNCc2cc(S(=O)(=O)N)ccc2)ccc1)N.Cl
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)CNCc1cccc(c1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C14H17N3O4S2.ClH/c15-22(18,19)13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(8-12)23(16,20)21;/h1-8,17H,9-10H2,(H2,15,18,19)(H2,16,20,21);1H
• InChIKey: JZCFQSSVATYMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-sulfamoylphenyl)methyl]amino}methyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 3-({[(3-sulfamoylphenyl)methyl]amino}methyl)benzenesulfonamide hydrochloride
• Synonyms: 3-({[3-(aminosulfonyl)benzyl]amino}methyl)benzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD10686835
• PubChem SID: 164312186
• PubChem CID: 42956477

CALCULATED PROPERTIES

• Acid pKa: 9.8838415
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.748587
• LogD (pH = 7.4): -0.047937065
• Log P: 0.4681293
• Molar Refractivity: 88.2344 cm^3
• Polarizability: 35.71338 Å^3
• Polar Surface Area: 132.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.006

Product Information

• Purity: 95%