3-amino-4-chloro-N,N-bis(prop-2-en-1-yl)benzene-1-sulfonamide

• ChemBase ID: 49157
• Molecular Formular: C12H15ClN2O2S
• Molecular Mass: 286.7777
• Monoisotopic Mass: 286.05427641
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N(CC=C)CC=C
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(c(c1)N)Cl)CC=C
• InChI: InChI=1S/C12H15ClN2O2S/c1-3-7-15(8-4-2)18(16,17)10-5-6-11(13)12(14)9-10/h3-6,9H,1-2,7-8,14H2
• InChIKey: QEVGQIROMMLFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N,N-bis(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N,N-bis(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: N,N-Diallyl-3-amino-4-chlorobenzenesulfonamide

Database IDs

• MDL Number: MFCD13562330
• PubChem SID: 162053920
• PubChem CID: 53410654

CALCULATED PROPERTIES

• Acid pKa: 19.07174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2642286
• LogD (pH = 7.4): 2.264247
• Log P: 2.2642472
• Molar Refractivity: 75.8399 cm^3
• Polarizability: 29.203955 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