3-(2,3-dihydro-1H-isoindole-2-sulfonyl)-N,N-dipropylbenzamide

• ChemBase ID: 369490
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: S(=O)(=O)(N1Cc2c(C1)cccc2)c1cc(C(=O)N(CCC)CCC)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)S(=O)(=O)N1Cc2c(C1)cccc2)CCC
• InChI: InChI=1S/C21H26N2O3S/c1-3-12-22(13-4-2)21(24)17-10-7-11-20(14-17)27(25,26)23-15-18-8-5-6-9-19(18)16-23/h5-11,14H,3-4,12-13,15-16H2,1-2H3
• InChIKey: WNKOGKISFFYMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-isoindole-2-sulfonyl)-N,N-dipropylbenzamide
• IUPAC Traditional name: 3-(1,3-dihydroisoindole-2-sulfonyl)-N,N-dipropylbenzamide
• Synonyms: 3-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)-N,N-dipropylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5589821
• LogD (pH = 7.4): 3.5589824
• Log P: 3.5589824
• Molar Refractivity: 108.5935 cm^3
• Polarizability: 42.019615 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -5.09
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6