3-{[2-(N-methylmethanesulfonamido)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 669997
• Molecular Formular: C14H21N3O5S2
• Molecular Mass: 375.46364
• Monoisotopic Mass: 375.09226279
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC=C)ccc1)NCCN(S(=O)(=O)C)C
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H21N3O5S2/c1-4-8-15-14(18)12-6-5-7-13(11-12)24(21,22)16-9-10-17(2)23(3,19)20/h4-7,11,16H,1,8-10H2,2-3H3,(H,15,18)
• InChIKey: XFPLJKSFWZEENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(N-methylmethanesulfonamido)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-{[2-(N-methylmethanesulfonamido)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-3-[({2-[methyl(methylsulfonyl)amino]ethyl}amino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6509197
• LogD (pH = 7.4): -0.65217596
• Log P: -0.6509035
• Molar Refractivity: 92.1417 cm^3
• Polarizability: 36.511913 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.59
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7