methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

C21H23ClN2O6S — CID 41302720

IUPACmethyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C21H23ClN2O6S/c1-29-19-10-9-15(12-17(19)22)31(27,28)24-11-5-6-14(13-24)20(25)23-18-8-4-3-7-16(18)21(26)30-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyTWWAPLPTGFYYJW-CQSZACIVSA-N
MW466.94 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 41302720) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID41302720
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Namemethyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C21H23ClN2O6S/c1-29-19-10-9-15(12-17(19)22)31(27,28)24-11-5-6-14(13-24)20(25)23-18-8-4-3-7-16(18)21(26)30-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyTWWAPLPTGFYYJW-CQSZACIVSA-N
XLogP3.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 4279924
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 3902982
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 126397672
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 1456855
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28549971
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 41168645
(3R)-N-(3-chloro-2-methylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 124553488
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 126398428

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 41302720) is methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1.
What is the InChIKey of methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is TWWAPLPTGFYYJW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-29-19-10-9-15(12-17(19)22)31(27,28)24-11-5-6-14(13-24)20(25)23-18-8-4-3-7-16(18)21(26)30-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 466.94 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 41302720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).