[4-(pyrrolidine-1-sulfonyl)phenyl]methanamine

• ChemBase ID: 31591
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-9-10-3-5-11(6-4-10)16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
• InChIKey: NITKDGDSVDJQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidine-1-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(pyrrolidine-1-sulfonyl)phenyl]methanamine
• Synonyms: 4-(Pyrrolidine-1-sulfonyl)-benzylamine

Database IDs

• CAS Number: 784997-49-5
• MDL Number: MFCD08337820
• PubChem SID: 160994898
• PubChem CID: 16791255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.403903
• LogD (pH = 7.4): -1.3008076
• Log P: 0.55819464
• Molar Refractivity: 64.0237 cm^3
• Polarizability: 25.60407 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false