N-(pentan-3-yl)-3-{[2-(1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 689388
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(CC)CC)ccc1)NCCc1ncsc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)S(=O)(=O)NCCc1cscn1)CC
• InChI: InChI=1S/C17H23N3O3S2/c1-3-14(4-2)20-17(21)13-6-5-7-16(10-13)25(22,23)19-9-8-15-11-24-12-18-15/h5-7,10-12,14,19H,3-4,8-9H2,1-2H3,(H,20,21)
• InChIKey: OMLJWYRHXVWKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pentan-3-yl)-3-{[2-(1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(pentan-3-yl)-3-{[2-(1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(1-ethylpropyl)-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3971426
• LogD (pH = 7.4): 2.39618
• Log P: 2.3974473
• Molar Refractivity: 99.3013 cm^3
• Polarizability: 38.74101 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -4.0
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8