N-(2-methanesulfonamidoethyl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 613006
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: S(=O)(=O)(NCCNC(=O)CC1c2c(CCc3c1cccc3)cccc2)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCCNS(=O)(=O)C
• InChI: InChI=1S/C20H24N2O3S/c1-26(24,25)22-13-12-21-20(23)14-19-17-8-4-2-6-15(17)10-11-16-7-3-5-9-18(16)19/h2-9,19,22H,10-14H2,1H3,(H,21,23)
• InChIKey: XYRSMBLAVJYPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonamidoethyl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-(2-methanesulfonamidoethyl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: 2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-N-{2-[(methylsulfonyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9731374
• LogD (pH = 7.4): 1.9731091
• Log P: 1.9731377
• Molar Refractivity: 102.6039 cm^3
• Polarizability: 40.284775 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -5.27
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5