[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C28H29NO5S — CID 23739900

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H29NO5S/c1-19-8-12-24(13-9-19)35(32,33)29-15-14-22-6-4-5-7-25(22)26(29)17-28(31)34-18-27(30)23-11-10-20(2)21(3)16-23/h4-13,16,26H,14-15,17-18H2,1-3H3
InChIKeyCCIDMZVPFMAFAU-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.72
Rot. Bonds7

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23739900) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID23739900
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H29NO5S/c1-19-8-12-24(13-9-19)35(32,33)29-15-14-22-6-4-5-7-25(22)26(29)17-28(31)34-18-27(30)23-11-10-20(2)21(3)16-23/h4-13,16,26H,14-15,17-18H2,1-3H3
InChIKeyCCIDMZVPFMAFAU-UHFFFAOYSA-N
XLogP4.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23739900) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is CCIDMZVPFMAFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-19-8-12-24(13-9-19)35(32,33)29-15-14-22-6-4-5-7-25(22)26(29)17-28(31)34-18-27(30)23-11-10-20(2)21(3)16-23/h4-13,16,26H,14-15,17-18H2,1-3H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 491.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23739900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).