3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase ID: 702570
• Molecular Formular: C19H27N5O3S
• Molecular Mass: 405.51438
• Monoisotopic Mass: 405.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC1CC1)N(C)C
• Canonical SMILES: O=C(c1cc(NCC2CC2)cc(c1)S(=O)(=O)N(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C19H27N5O3S/c1-23(2)28(26,27)18-11-16(10-17(12-18)22-13-15-4-5-15)19(25)21-6-3-8-24-9-7-20-14-24/h7,9-12,14-15,22H,3-6,8,13H2,1-2H3,(H,21,25)
• InChIKey: UIKCGGBFUZNSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]benzamide
• Synonyms: 3-[(cyclopropylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21299694
• LogD (pH = 7.4): 0.25250474
• Log P: 0.32118714
• Molar Refractivity: 110.9261 cm^3
• Polarizability: 41.866566 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.55
• LOG S: -5.1
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9