[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate

C21H23ClN2O5S — CID 4828867

IUPAC[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C21H23ClN2O5S/c22-18-11-10-17(30(27,28)24-12-6-1-2-7-13-24)14-19(18)23-20(25)15-29-21(26)16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25)
InChIKeyXKYZANMBIVYBMT-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.70
Rot. Bonds6

About [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate (PubChem CID 4828867) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate
PubChem CID4828867
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C21H23ClN2O5S/c22-18-11-10-17(30(27,28)24-12-6-1-2-7-13-24)14-19(18)23-20(25)15-29-21(26)16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25)
InChIKeyXKYZANMBIVYBMT-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
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2079476
[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-(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-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 3589136
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 3589422
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzoate
CID 3590788

Frequently Asked Questions

What is the IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate (CID 4828867) is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate?
The InChIKey is XKYZANMBIVYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-18-11-10-17(30(27,28)24-12-6-1-2-7-13-24)14-19(18)23-20(25)15-29-21(26)16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25).
What are the key properties of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate?
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate 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-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate is sourced from PubChem (CID 4828867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).