[2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C23H27ClN2O5S — CID 2460334

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-2-17-7-10-19(11-8-17)25-22(27)16-31-23(28)18-9-12-20(24)21(15-18)32(29,30)26-13-5-3-4-6-14-26/h7-12,15H,2-6,13-14,16H2,1H3,(H,25,27)
InChIKeyDVIQWYSKIBVWPB-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.26
Rot. Bonds7

About [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2460334) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2460334
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-2-17-7-10-19(11-8-17)25-22(27)16-31-23(28)18-9-12-20(24)21(15-18)32(29,30)26-13-5-3-4-6-14-26/h7-12,15H,2-6,13-14,16H2,1H3,(H,25,27)
InChIKeyDVIQWYSKIBVWPB-UHFFFAOYSA-N
XLogP4.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate with MolForge

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
3-[[[3-(1-Azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid
CID 1251694
Methyl 4-[(2,4-dichloro-5-morpholin-4-ylsulfonylbenzoyl)amino]-2,6-difluorobenzoate
CID 132191122
Tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
CID 162715155
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2122384
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052
[2-(methylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2365514
(2-Amino-2-oxoethyl) 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 2376707
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
[2-(5-Chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432862

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2460334) is [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is DVIQWYSKIBVWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-2-17-7-10-19(11-8-17)25-22(27)16-31-23(28)18-9-12-20(24)21(15-18)32(29,30)26-13-5-3-4-6-14-26/h7-12,15H,2-6,13-14,16H2,1H3,(H,25,27).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 479.00 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2460334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).