3-(2-methanesulfonamidoethyl)-1-[5-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 675597
• Molecular Formular: C12H17N7O3S
• Molecular Mass: 339.37348
• Monoisotopic Mass: 339.11135844
• SMILES: n1(nnnc1)c1c(NC(=O)NCCNS(=O)(=O)C)cc(cc1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1n1cnnn1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C12H17N7O3S/c1-9-3-4-11(19-8-14-17-18-19)10(7-9)16-12(20)13-5-6-15-23(2,21)22/h3-4,7-8,15H,5-6H2,1-2H3,(H2,13,16,20)
• InChIKey: MDSNRNQIRWHBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methanesulfonamidoethyl)-1-[5-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-(2-methanesulfonamidoethyl)-1-[5-methyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-{2-[({[5-methyl-2-(1H-tetrazol-1-yl)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.468443
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.83116645
• LogD (pH = 7.4): -0.83119905
• Log P: -0.83116597
• Molar Refractivity: 87.4651 cm^3
• Polarizability: 32.558636 Å^3
• Polar Surface Area: 130.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.42
• LOG S: -2.63
• Polar Surface Area: 130.9 Å^2
• Rotatable Bonds: 5