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

C20H23ClN2O5S — CID 126398428

IUPAC(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c1
InChIInChI=1S/C20H23ClN2O5S/c1-27-16-7-3-6-15(11-16)22-20(24)14-5-4-10-23(13-14)29(25,26)17-8-9-19(28-2)18(21)12-17/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyYVIZSWXBRSCQSF-AWEZNQCLSA-N
MW438.93 g/mol
LogP3.40
Rot. Bonds6

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

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 126398428) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
PubChem CID126398428
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c1
InChIInChI=1S/C20H23ClN2O5S/c1-27-16-7-3-6-15(11-16)22-20(24)14-5-4-10-23(13-14)29(25,26)17-8-9-19(28-2)18(21)12-17/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyYVIZSWXBRSCQSF-AWEZNQCLSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 124580113
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-pyridin-3-ylpiperidine-3-carboxamide
CID 1457049
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-3-carboxamide
CID 38708605
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 41302466
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126397163
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 40650548
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3931290

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide (CID 126398428) is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide is COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c1.
What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is YVIZSWXBRSCQSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-27-16-7-3-6-15(11-16)22-20(24)14-5-4-10-23(13-14)29(25,26)17-8-9-19(28-2)18(21)12-17/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 438.93 g/mol, XLogP of 3.40, 6 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-(3-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 126398428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).