1-[3-(4-methylbenzenesulfonamido)propyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 442708
• Molecular Formular: C13H17N5O3S2
• Molecular Mass: 355.43578
• Monoisotopic Mass: 355.07728143
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)Nc1snnc1
• Canonical SMILES: O=C(Nc1cnns1)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H17N5O3S2/c1-10-3-5-11(6-4-10)23(20,21)16-8-2-7-14-13(19)17-12-9-15-18-22-12/h3-6,9,16H,2,7-8H2,1H3,(H2,14,17,19)
• InChIKey: YXWOXDKBJYJUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methylbenzenesulfonamido)propyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[3-(4-methylbenzenesulfonamido)propyl]-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: 4-methyl-N-(3-{[(1,2,3-thiadiazol-5-ylamino)carbonyl]amino}propyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.483611
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0605859
• LogD (pH = 7.4): 1.0572644
• Log P: 1.0606291
• Molar Refractivity: 89.0025 cm^3
• Polarizability: 33.745335 Å^3
• Polar Surface Area: 113.08 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: 1.42
• LOG S: -3.0
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 6