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

C21H26N2O4S — CID 100780110

IUPAC(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-6-7-16(2)20(13-15)28(25,26)23-12-4-5-17(14-23)21(24)22-18-8-10-19(27-3)11-9-18/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyFTIKHBJJAARYGW-KRWDZBQOSA-N
MW402.52 g/mol
LogP3.35
Rot. Bonds5

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

(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 100780110) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
PubChem CID100780110
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-6-7-16(2)20(13-15)28(25,26)23-12-4-5-17(14-23)21(24)22-18-8-10-19(27-3)11-9-18/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyFTIKHBJJAARYGW-KRWDZBQOSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254979
N-(4-bromophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254953
1-(2,5-dimethylphenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 133254954
N-(3,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254940
N-(3,5-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254941
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
(3S)-N-(4-butylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780257
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
N-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254937
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 3899735

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide (CID 100780110) is (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1.
What is the InChIKey of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is FTIKHBJJAARYGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-6-7-16(2)20(13-15)28(25,26)23-12-4-5-17(14-23)21(24)22-18-8-10-19(27-3)11-9-18/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide?
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 100780110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).