4-amino-N,N-dipropylbenzene-1-sulfonamide

• ChemBase ID: 21541
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: S(=O)(=O)(c1ccc(N)cc1)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)N)CCC
• InChI: InChI=1S/C12H20N2O2S/c1-3-9-14(10-4-2)17(15,16)12-7-5-11(13)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3
• InChIKey: XMGJIKAEBFXGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,N-dipropylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N,N-dipropylbenzenesulfonamide
• Synonyms: 4-Amino-N,N-dipropylbenzenesulfonamide

Database IDs

• MDL Number: MFCD05666700
• PubChem SID: 160984848
• PubChem CID: 2181109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9559792
• LogD (pH = 7.4): 1.9563587
• Log P: 1.9563634
• Molar Refractivity: 71.2549 cm^3
• Polarizability: 27.790062 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false