(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C21H23ClN2O5S — CID 2122384

IUPAC(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C21H23ClN2O5S/c22-18-11-10-16(14-19(18)30(27,28)24-12-6-1-2-7-13-24)21(26)29-15-20(25)23-17-8-4-3-5-9-17/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25)
InChIKeyHOXYAQNEUYGXDR-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.70
Rot. Bonds6

About (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2122384) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2122384
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C21H23ClN2O5S/c22-18-11-10-16(14-19(18)30(27,28)24-12-6-1-2-7-13-24)21(26)29-15-20(25)23-17-8-4-3-5-9-17/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25)
InChIKeyHOXYAQNEUYGXDR-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226
[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
[2-(Methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2434868

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2122384) is (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is HOXYAQNEUYGXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-18-11-10-16(14-19(18)30(27,28)24-12-6-1-2-7-13-24)21(26)29-15-20(25)23-17-8-4-3-5-9-17/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25).
What are the key properties of (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 450.94 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2122384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).