2-chloro-5-(pyrrolidine-1-sulfonyl)aniline

• ChemBase ID: 49150
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H13ClN2O2S/c11-9-4-3-8(7-10(9)12)16(14,15)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2
• InChIKey: GOKCSPWMCMIFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-chloro-5-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 2-Chloro-5-(pyrrolidine-1-sulfonyl)-phenylamine; 2-Chloro-5-(1-pyrrolidinylsulfonyl)aniline

Database IDs

• MDL Number: MFCD02704623
• PubChem SID: 162053913
• PubChem CID: 2963514

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.2075294
• LogD (pH = 7.4): 1.2075447
• Log P: 1.2075449
• Molar Refractivity: 65.0555 cm^3
• Polarizability: 25.320503 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.07423
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%