1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide

C23H35N3O5S2 — CID 3620956

IUPAC1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide
SMILESCSCCC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCC1CCCO1
InChIInChI=1S/C23H35N3O5S2/c1-17-5-7-20(8-6-17)33(29,30)26-12-9-18(10-13-26)22(27)25-21(11-15-32-2)23(28)24-16-19-4-3-14-31-19/h5-8,18-19,21H,3-4,9-16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyYFTBZGQSXULICD-UHFFFAOYSA-N
MW497.68 g/mol
LogP1.93
Rot. Bonds10

About 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide (PubChem CID 3620956) has the molecular formula C23H35N3O5S2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide
PubChem CID3620956
Molecular FormulaC23H35N3O5S2
Molecular Weight497.68 g/mol
Exact Mass497.20
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide
SMILESCSCCC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCC1CCCO1
InChIInChI=1S/C23H35N3O5S2/c1-17-5-7-20(8-6-17)33(29,30)26-12-9-18(10-13-26)22(27)25-21(11-15-32-2)23(28)24-16-19-4-3-14-31-19/h5-8,18-19,21H,3-4,9-16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyYFTBZGQSXULICD-UHFFFAOYSA-N
XLogP1.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(pentylamino)butan-2-yl]piperidine-4-carboxamide
CID 3750650
1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 7445179
1-(4-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 6473156
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
N-[(2R)-3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92506922
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 99131688
N-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 42956085
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8819159

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide (CID 3620956) is 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide is CSCCC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCC1CCCO1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide?
The InChIKey is YFTBZGQSXULICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S2/c1-17-5-7-20(8-6-17)33(29,30)26-12-9-18(10-13-26)22(27)25-21(11-15-32-2)23(28)24-16-19-4-3-14-31-19/h5-8,18-19,21H,3-4,9-16H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide has a molecular weight of 497.68 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3620956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).