(2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

C23H29N3O4S — CID 41231785

IUPAC(2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C23H29N3O4S/c1-16-10-12-19(13-11-16)31(29,30)26-14-5-4-9-21(26)23(28)24-15-22(27)25-20-8-6-7-17(2)18(20)3/h6-8,10-13,21H,4-5,9,14-15H2,1-3H3,(H,24,28)(H,25,27)/t21-/m0/s1
InChIKeyLQLJJQDRLGYXQX-NRFANRHFSA-N
MW443.57 g/mol
LogP2.91
Rot. Bonds6

About (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

(2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide (PubChem CID 41231785) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
PubChem CID41231785
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C23H29N3O4S/c1-16-10-12-19(13-11-16)31(29,30)26-14-5-4-9-21(26)23(28)24-15-22(27)25-20-8-6-7-17(2)18(20)3/h6-8,10-13,21H,4-5,9,14-15H2,1-3H3,(H,24,28)(H,25,27)/t21-/m0/s1
InChIKeyLQLJJQDRLGYXQX-NRFANRHFSA-N
XLogP2.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxamide
CID 27782915
1-(benzenesulfonyl)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43926596
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194985
(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 1143211
N-[2-(3-methoxyanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 172965242
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
1-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-2-carboxamide
CID 50762317
(2S)-1-(4-methylphenyl)sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 25381432
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(2S)-N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8760667
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide (CID 41231785) is (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The InChIKey is LQLJJQDRLGYXQX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16-10-12-19(13-11-16)31(29,30)26-14-5-4-9-21(26)23(28)24-15-22(27)25-20-8-6-7-17(2)18(20)3/h6-8,10-13,21H,4-5,9,14-15H2,1-3H3,(H,24,28)(H,25,27)/t21-/m0/s1.
What are the key properties of (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
(2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 41231785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).