N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 574332
• Molecular Formular: C15H25N3O2S2
• Molecular Mass: 343.5079
• Monoisotopic Mass: 343.13881906
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc3c(s2)CCCC3)CC1)CC
• Canonical SMILES: CCS(=O)(=O)NCC1CCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H25N3O2S2/c1-2-22(19,20)16-9-12-7-8-18(10-12)11-15-17-13-5-3-4-6-14(13)21-15/h12,16H,2-11H2,1H3
• InChIKey: MJTMRQHNVLVPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethanesulfonamide
• Synonyms: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5090819
• LogD (pH = 7.4): 0.9827471
• Log P: 1.1968606
• Molar Refractivity: 89.5498 cm^3
• Polarizability: 35.456993 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.02
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5