[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C22H25ClN2O5S — CID 2557910

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5S/c23-19-9-5-17(6-10-19)15-24-21(26)16-30-22(27)18-7-11-20(12-8-18)31(28,29)25-13-3-1-2-4-14-25/h5-12H,1-4,13-16H2,(H,24,26)
InChIKeyGCCAJWGJERKORR-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.38
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557910) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557910
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5S/c23-19-9-5-17(6-10-19)15-24-21(26)16-30-22(27)18-7-11-20(12-8-18)31(28,29)25-13-3-1-2-4-14-25/h5-12H,1-4,13-16H2,(H,24,26)
InChIKeyGCCAJWGJERKORR-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-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate 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-(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
methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate
CID 54583678
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2122384
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[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-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431631
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 2557910) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is GCCAJWGJERKORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-19-9-5-17(6-10-19)15-24-21(26)16-30-22(27)18-7-11-20(12-8-18)31(28,29)25-13-3-1-2-4-14-25/h5-12H,1-4,13-16H2,(H,24,26).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate 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-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).