4-amino-N-[(2Z)-1-methylpyrrolidin-2-ylidene]benzene-1-sulfonamide

• ChemBase ID: 259366
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: S(=O)(=O)(/N=C/1\N(CCC1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)/N=C\1/CCCN1C
• InChI: InChI=1S/C11H15N3O2S/c1-14-8-2-3-11(14)13-17(15,16)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3/b13-11-
• InChIKey: ASQPQNKOPBDHPS-QBFSEMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[(2Z)-1-methylpyrrolidin-2-ylidene]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[(2Z)-1-methylpyrrolidin-2-ylidene]benzenesulfonamide
• Synonyms: 4-amino-N-[(2Z)-1-methylpyrrolidin-2-ylidene]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11858030
• PubChem SID: 164315276
• PubChem CID: 6510231

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12294495
• LogD (pH = 7.4): 0.123268105
• Log P: 0.123272225
• Molar Refractivity: 67.426 cm^3
• Polarizability: 25.96582 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%