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

• ChemBase ID: 31585
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCCC1)N
• InChI: InChI=1S/C11H16N2O2S/c1-9-4-5-10(12)8-11(9)16(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: UDEIYYXNTJDYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(pyrrolidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-methyl-3-(pyrrolidine-1-sulfonyl)aniline
• Synonyms: 4-Methyl-3-(pyrrolidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD09881070
• PubChem SID: 160994892
• PubChem CID: 17608935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1156058
• LogD (pH = 7.4): 1.116905
• Log P: 1.1169217
• Molar Refractivity: 65.2919 cm^3
• Polarizability: 25.155735 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false