N-[3-(aminomethyl)phenyl]aminosulfonamide

• ChemBase ID: 254694
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: S(=O)(=O)(Nc1cc(CN)ccc1)N
• Canonical SMILES: NCc1cccc(c1)NS(=O)(=O)N
• InChI: InChI=1S/C7H11N3O2S/c8-5-6-2-1-3-7(4-6)10-13(9,11)12/h1-4,10H,5,8H2,(H2,9,11,12)
• InChIKey: PEWRVAYWYVUDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]aminosulfonamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]aminosulfonamide
• Synonyms: N-[3-(aminomethyl)phenyl]sulfamide

Database IDs

• MDL Number: MFCD09943556
• PubChem SID: 164310604
• PubChem CID: 24704262

CALCULATED PROPERTIES

• Acid pKa: 10.632977
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9290857
• LogD (pH = 7.4): -2.7491345
• Log P: -1.1283268
• Molar Refractivity: 49.9893 cm^3
• Polarizability: 20.54024 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.633

Product Information

• Purity: 95%