(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide

C20H22Cl2N2O3S — CID 126395837

IUPAC(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C
InChIInChI=1S/C20H22Cl2N2O3S/c1-13-5-7-17(10-14(13)2)23-20(25)15-4-3-9-24(12-15)28(26,27)19-11-16(21)6-8-18(19)22/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyMMUBTBJIRAPCLI-HNNXBMFYSA-N
MW441.38 g/mol
LogP4.65
Rot. Bonds4

About (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 126395837) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
PubChem CID126395837
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C
InChIInChI=1S/C20H22Cl2N2O3S/c1-13-5-7-17(10-14(13)2)23-20(25)15-4-3-9-24(12-15)28(26,27)19-11-16(21)6-8-18(19)22/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyMMUBTBJIRAPCLI-HNNXBMFYSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(3-chloro-4-methylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396495
(3S)-N-(4-acetamidophenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126398447
(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 126397151
N-(3-acetylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 2981126
N-(3,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254940
(3R)-N-tert-butyl-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396308
(3R)-1-(2,5-dichlorophenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404607
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
1-(2,5-dichlorophenyl)sulfonyl-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 2992639
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
(3R)-N-(4-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780070

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide (CID 126395837) is (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1C.
What is the InChIKey of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is MMUBTBJIRAPCLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-13-5-7-17(10-14(13)2)23-20(25)15-4-3-9-24(12-15)28(26,27)19-11-16(21)6-8-18(19)22/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 441.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 126395837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).