ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

C22H25ClN2O6S — CID 41302723

IUPACethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1
InChIInChI=1S/C22H25ClN2O6S/c1-3-31-22(27)15-6-8-17(9-7-15)24-21(26)16-5-4-12-25(14-16)32(28,29)18-10-11-20(30-2)19(23)13-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyHPZHCHIBIQWCRT-MRXNPFEDSA-N
MW480.97 g/mol
LogP3.56
Rot. Bonds7

About ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 41302723) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID41302723
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Nameethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1
InChIInChI=1S/C22H25ClN2O6S/c1-3-31-22(27)15-6-8-17(9-7-15)24-21(26)16-5-4-12-25(14-16)32(28,29)18-10-11-20(30-2)19(23)13-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyHPZHCHIBIQWCRT-MRXNPFEDSA-N
XLogP3.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125049805
ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302811
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3S)-N-(4-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302313
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126397163
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 126398428

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 41302723) is ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1.
What is the InChIKey of ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is HPZHCHIBIQWCRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-3-31-22(27)15-6-8-17(9-7-15)24-21(26)16-5-4-12-25(14-16)32(28,29)18-10-11-20(30-2)19(23)13-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 480.97 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 41302723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).