[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C25H23NO5S — CID 23761535

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C25H23NO5S/c1-18-9-11-20(12-10-18)24(27)17-31-25(28)21-7-4-8-23(15-21)32(29,30)26-14-13-19-5-2-3-6-22(19)16-26/h2-12,15H,13-14,16-17H2,1H3
InChIKeyBNNMMJBJJGCDDL-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.78
Rot. Bonds6

About [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 23761535) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID23761535
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C25H23NO5S/c1-18-9-11-20(12-10-18)24(27)17-31-25(28)21-7-4-8-23(15-21)32(29,30)26-14-13-19-5-2-3-6-22(19)16-26/h2-12,15H,13-14,16-17H2,1H3
InChIKeyBNNMMJBJJGCDDL-UHFFFAOYSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4244240
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553399
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801023
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553434
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7042915
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 71905375

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 23761535) is [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is Cc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is BNNMMJBJJGCDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-18-9-11-20(12-10-18)24(27)17-31-25(28)21-7-4-8-23(15-21)32(29,30)26-14-13-19-5-2-3-6-22(19)16-26/h2-12,15H,13-14,16-17H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 23761535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).