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

C22H25ClN2O5S — CID 2550536

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccccc1
InChIInChI=1S/C22H25ClN2O5S/c23-19-11-10-18(14-20(19)31(28,29)25-12-6-1-2-7-13-25)22(27)30-16-21(26)24-15-17-8-4-3-5-9-17/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2,(H,24,26)
InChIKeyMOVAXERMMDXIPY-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.38
Rot. Bonds7

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

[2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2550536) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2550536
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccccc1
InChIInChI=1S/C22H25ClN2O5S/c23-19-11-10-18(14-20(19)31(28,29)25-12-6-1-2-7-13-25)22(27)30-16-21(26)24-15-17-8-4-3-5-9-17/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2,(H,24,26)
InChIKeyMOVAXERMMDXIPY-UHFFFAOYSA-N
XLogP3.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2114721
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2122384
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
2-[[3-(Dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
CID 2373187
(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-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2550536) is [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is MOVAXERMMDXIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-19-11-10-18(14-20(19)31(28,29)25-12-6-1-2-7-13-25)22(27)30-16-21(26)24-15-17-8-4-3-5-9-17/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2,(H,24,26).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 464.97 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2550536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).