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

C21H23ClN2O5S — CID 92887700

IUPACethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-2-29-21(26)15-6-10-17(11-7-15)23-20(25)19-5-3-4-14-24(19)30(27,28)18-12-8-16(22)9-13-18/h6-13,19H,2-5,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyQNJSSWHFIQUNCE-LJQANCHMSA-N
MW450.94 g/mol
LogP3.70
Rot. Bonds6

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

ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate (PubChem CID 92887700) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate
PubChem CID92887700
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Nameethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-2-29-21(26)15-6-10-17(11-7-15)23-20(25)19-5-3-4-14-24(19)30(27,28)18-12-8-16(22)9-13-18/h6-13,19H,2-5,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyQNJSSWHFIQUNCE-LJQANCHMSA-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

Analyze ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865501
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
CID 8765077
1-(4-acetylphenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-2-carboxamide
CID 55333838
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649
(2S)-1-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 8795044
1-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)pyrrolidine-2-carboxamide
CID 132667017
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
(2R)-N-[4-(acetylsulfamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2095948
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
4-chloro-N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41121275

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate (CID 92887700) is ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate?
The InChIKey is QNJSSWHFIQUNCE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-2-29-21(26)15-6-10-17(11-7-15)23-20(25)19-5-3-4-14-24(19)30(27,28)18-12-8-16(22)9-13-18/h6-13,19H,2-5,14H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate?
ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]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 ethyl 4-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92887700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).