(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide

C21H25ClN2O5S — CID 126397672

IUPAC(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C21H25ClN2O5S/c1-3-29-20-9-5-4-8-18(20)23-21(25)15-7-6-12-24(14-15)30(26,27)16-10-11-19(28-2)17(22)13-16/h4-5,8-11,13,15H,3,6-7,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyVNLSRVMGZPXDEL-HNNXBMFYSA-N
MW452.96 g/mol
LogP3.79
Rot. Bonds7

About (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide (PubChem CID 126397672) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
PubChem CID126397672
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C21H25ClN2O5S/c1-3-29-20-9-5-4-8-18(20)23-21(25)15-7-6-12-24(14-15)30(26,27)16-10-11-19(28-2)17(22)13-16/h4-5,8-11,13,15H,3,6-7,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyVNLSRVMGZPXDEL-HNNXBMFYSA-N
XLogP3.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 3902982
1-(4-chlorophenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 24624366
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 6495112
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 1456855
methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302720
(3R)-N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1075960
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 133163500
(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-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide (CID 126397672) is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide is CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is VNLSRVMGZPXDEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-29-20-9-5-4-8-18(20)23-21(25)15-7-6-12-24(14-15)30(26,27)16-10-11-19(28-2)17(22)13-16/h4-5,8-11,13,15H,3,6-7,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 126397672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).