N-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 554639
• Molecular Formular: C18H21N5O3S2
• Molecular Mass: 419.52104
• Monoisotopic Mass: 419.10858156
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5O3S2/c24-17(13-23-20-15-6-1-2-7-16(15)21-23)22-9-3-5-14(12-22)11-19-28(25,26)18-8-4-10-27-18/h1-2,4,6-8,10,14,19H,3,5,9,11-13H2
• InChIKey: VTIZOBMFPIFBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6929668
• LogD (pH = 7.4): 1.6781237
• Log P: 1.6931607
• Molar Refractivity: 116.8569 cm^3
• Polarizability: 42.57006 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.12
• LOG S: -3.83
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5