2-nitro-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 813419
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(c(cccc1)[N+](=O)[O-])S(=O)(=O)N[C@H](CN1CCCC1)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)N[C@@H](c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C18H21N3O4S/c22-21(23)17-10-4-5-11-18(17)26(24,25)19-16(14-20-12-6-7-13-20)15-8-2-1-3-9-15/h1-5,8-11,16,19H,6-7,12-14H2/t16-/m1/s1
• InChIKey: PYNCWUSAPJIGMN-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
• Synonyms: (S)-2-NITRO-N-(1-PHENYL-2-PYRROLIDIN-1-YL-ETHYL)-BENZENESULFONAMIDE

Database IDs

• CAS Number: 675602-60-5

CALCULATED PROPERTIES

• Acid pKa: 8.560579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94942766
• LogD (pH = 7.4): 2.5635324
• Log P: 2.729762
• Molar Refractivity: 99.276 cm^3
• Polarizability: 38.921017 Å^3
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%