ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

C21H23ClN2O5S — CID 38074517

IUPACethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O5S/c1-2-29-21(26)18-7-3-4-8-19(18)23-20(25)15-6-5-13-24(14-15)30(27,28)17-11-9-16(22)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyOYFMFVRFGVVWCH-HNNXBMFYSA-N
MW450.94 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 38074517) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID38074517
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Nameethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O5S/c1-2-29-21(26)18-7-3-4-8-19(18)23-20(25)15-6-5-13-24(14-15)30(27,28)17-11-9-16(22)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyOYFMFVRFGVVWCH-HNNXBMFYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]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

ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
N-(2-acetylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 42936626
ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100659615
1-(4-chlorophenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 24624366
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1081660
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100669500
(3R)-1-(4-chlorophenyl)sulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 100674955
(3R)-N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1081678
N-[2-(benzylcarbamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189444
1-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133189442
1-(4-chlorophenyl)sulfonyl-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 24622856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 38074517) is ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is OYFMFVRFGVVWCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-2-29-21(26)18-7-3-4-8-19(18)23-20(25)15-6-5-13-24(14-15)30(27,28)17-11-9-16(22)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 450.94 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 38074517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).