4-chloro-3-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 232853
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N1CCCC1)N
• InChI: InChI=1S/C10H13ClN2O2S/c11-9-4-3-8(12)7-10(9)16(14,15)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2
• InChIKey: WOKJMOZJZLDIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-chloro-3-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 4-chloro-3-(pyrrolidin-1-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04628445
• PubChem SID: 164288763
• PubChem CID: 3865079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2074151
• LogD (pH = 7.4): 1.2075433
• Log P: 1.2075449
• Molar Refractivity: 65.0555 cm^3
• Polarizability: 25.329145 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%