(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide

C25H34N2O5S — CID 30404720

IUPAC(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1OC
InChIInChI=1S/C25H34N2O5S/c1-16-12-18(3)22(13-17(16)2)19(4)26-25(28)20-8-7-11-27(15-20)33(29,30)21-9-10-23(31-5)24(14-21)32-6/h9-10,12-14,19-20H,7-8,11,15H2,1-6H3,(H,26,28)/t19-,20-/m0/s1
InChIKeyXZHBKAVJTWNNIZ-PMACEKPBSA-N
MW474.62 g/mol
LogP3.91
Rot. Bonds7

About (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 30404720) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID30404720
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1OC
InChIInChI=1S/C25H34N2O5S/c1-16-12-18(3)22(13-17(16)2)19(4)26-25(28)20-8-7-11-27(15-20)33(29,30)21-9-10-23(31-5)24(14-21)32-6/h9-10,12-14,19-20H,7-8,11,15H2,1-6H3,(H,26,28)/t19-,20-/m0/s1
InChIKeyXZHBKAVJTWNNIZ-PMACEKPBSA-N
XLogP3.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404565
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906695
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582
(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401699
N-[1-(4-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163361
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401595
1-(4-ethoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906289
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125082555
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 7457802
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-4-carboxamide
CID 43906676
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide (CID 30404720) is (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1OC.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is XZHBKAVJTWNNIZ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-16-12-18(3)22(13-17(16)2)19(4)26-25(28)20-8-7-11-27(15-20)33(29,30)21-9-10-23(31-5)24(14-21)32-6/h9-10,12-14,19-20H,7-8,11,15H2,1-6H3,(H,26,28)/t19-,20-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 474.62 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 30404720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).