3-[2-(N-methylmethanesulfonamido)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 619812
• Molecular Formular: C12H17N7O3S
• Molecular Mass: 339.37348
• Monoisotopic Mass: 339.11135844
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(n2nnnc2)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H17N7O3S/c1-18(23(2,21)22)7-6-13-12(20)15-10-4-3-5-11(8-10)19-9-14-16-17-19/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,20)
• InChIKey: IWQBQWJIDDJDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301762
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1209114
• LogD (pH = 7.4): -1.1209118
• Log P: -1.1209112
• Molar Refractivity: 87.3206 cm^3
• Polarizability: 32.62984 Å^3
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -2.9
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 5