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

• ChemBase ID: 293662
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: NCc1cccc(S(=O)(=O)N2CCCC2)c1
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-9-10-4-3-5-11(8-10)16(14,15)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
• InChIKey: BRPVZCGNCUBNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidine-1-sulfonyl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrrolidine-1-sulfonyl)phenyl]methanamine
• Synonyms: (3-(Pyrrolidin-1-ylsulfonyl)phenyl)methanamine

Database IDs

• CAS Number: 953727-42-9
• MDL Number: MFCD11109885
• PubChem SID: 180679193
• PubChem CID: 16787556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3113263
• LogD (pH = 7.4): -0.91660994
• Log P: 0.55819464
• Molar Refractivity: 64.0237 cm^3
• Polarizability: 25.604122 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%