3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 844964
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1)C
• InChI: InChI=1S/C16H24N4O4S/c1-17-15(21)7-9-20(2)25(23,24)14-5-3-4-12(10-14)16(22)19-13-6-8-18-11-13/h3-5,10,13,18H,6-9,11H2,1-2H3,(H,17,21)(H,19,22)
• InChIKey: ZEAVCBHLNLSQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-({methyl[3-(methylamino)-3-oxopropyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013733
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4163723
• LogD (pH = 7.4): -3.9950528
• Log P: -1.183527
• Molar Refractivity: 94.7783 cm^3
• Polarizability: 37.084145 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.52
• LOG S: -2.75
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 6