methyl 3-[N-(2-chloroprop-2-en-1-yl)4-methylbenzenesulfonamido]propanoate

• ChemBase ID: 79991
• Molecular Formular: C14H18ClNO4S
• Molecular Mass: 331.81502
• Monoisotopic Mass: 331.06450674
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(CC(=C)Cl)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)CC(=C)Cl
• InChI: InChI=1S/C14H18ClNO4S/c1-11-4-6-13(7-5-11)21(18,19)16(10-12(2)15)9-8-14(17)20-3/h4-7H,2,8-10H2,1,3H3
• InChIKey: UFKLGCXHNARGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[N-(2-chloroprop-2-en-1-yl)4-methylbenzenesulfonamido]propanoate
• IUPAC Traditional name: methyl 3-[N-(2-chloroprop-2-en-1-yl)4-methylbenzenesulfonamido]propanoate
• Synonyms: methyl 3-{(2-chloroallyl)[(4-methylphenyl)sulphonyl]amino}propanoate

Database IDs

• MDL Number: MFCD00218934
• PubChem SID: 162044754
• PubChem CID: 2775699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3689532
• LogD (pH = 7.4): 2.3689532
• Log P: 2.3689532
• Molar Refractivity: 82.4825 cm^3
• Polarizability: 32.679523 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true