N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 528105
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(c1nc2c(s1)cccc2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H17N3O4S2/c1-23(19,20)17-6-7-21-10(9-17)8-15-13(18)14-16-11-4-2-3-5-12(11)22-14/h2-5,10H,6-9H2,1H3,(H,15,18)
• InChIKey: LQNIVIRYQRECIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1,3-benzothiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.594835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14717712
• LogD (pH = 7.4): 0.14717485
• Log P: 0.14717731
• Molar Refractivity: 85.217 cm^3
• Polarizability: 34.88434 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.74
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3