(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C21H25ClN2O5S — CID 30156324

IUPAC(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-14-6-8-16(9-7-14)30(26,27)24-10-4-5-15(13-24)21(25)23-18-11-17(22)19(28-2)12-20(18)29-3/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyKYAMEKDBEZWVFS-HNNXBMFYSA-N
MW452.96 g/mol
LogP3.71
Rot. Bonds6

About (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 30156324) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID30156324
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-14-6-8-16(9-7-14)30(26,27)24-10-4-5-15(13-24)21(25)23-18-11-17(22)19(28-2)12-20(18)29-3/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyKYAMEKDBEZWVFS-HNNXBMFYSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168051
1-(benzenesulfonyl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 2985320
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666999
N-(2-chloro-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24685730
1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-3-carboxamide
CID 5221432
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 1456855
N-(4-chloro-2,5-dimethoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 6458686
(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)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 30156324) is (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1cc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1Cl.
What is the InChIKey of (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KYAMEKDBEZWVFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-14-6-8-16(9-7-14)30(26,27)24-10-4-5-15(13-24)21(25)23-18-11-17(22)19(28-2)12-20(18)29-3/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 30156324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).