[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C20H21NO5S — CID 8732442

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C20H21NO5S/c1-27(24,25)18-8-4-7-17(12-18)21-19(22)13-26-20(23)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-12H,2-3,5-6,13H2,1H3,(H,21,22)
InChIKeyYZQJNJXCFIMFTP-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.76
Rot. Bonds5

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 8732442) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID8732442
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C20H21NO5S/c1-27(24,25)18-8-4-7-17(12-18)21-19(22)13-26-20(23)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-12H,2-3,5-6,13H2,1H3,(H,21,22)
InChIKeyYZQJNJXCFIMFTP-UHFFFAOYSA-N
XLogP2.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812
[2-(3-methoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706242
[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 9382741
[2-(4-fluoroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706173
[2-(3,5-dichloroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706306
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706593
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536863
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715006
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 38243392

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 8732442) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is CS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)CCCC3)c1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is YZQJNJXCFIMFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-27(24,25)18-8-4-7-17(12-18)21-19(22)13-26-20(23)16-10-9-14-5-2-3-6-15(14)11-16/h4,7-12H,2-3,5-6,13H2,1H3,(H,21,22).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 8732442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).