2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide

C18H27N3O4S2 — CID 46532913

IUPAC2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C18H27N3O4S2/c1-14-5-7-15(8-6-14)27(24,25)20-16(9-12-26-2)18(23)19-13-17(22)21-10-3-4-11-21/h5-8,16,20H,3-4,9-13H2,1-2H3,(H,19,23)
InChIKeyPWHITJAJIWMRKB-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.13
Rot. Bonds9

About 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide

2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 46532913) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
PubChem CID46532913
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C18H27N3O4S2/c1-14-5-7-15(8-6-14)27(24,25)20-16(9-12-26-2)18(23)19-13-17(22)21-10-3-4-11-21/h5-8,16,20H,3-4,9-13H2,1-2H3,(H,19,23)
InChIKeyPWHITJAJIWMRKB-UHFFFAOYSA-N
XLogP1.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
(2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 96509272
2-[(4-methylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 9035264
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55945310
1-(4-methylphenyl)sulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 110747288
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]butanamide
CID 55863712
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide (CID 46532913) is 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(=O)N1CCCC1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is PWHITJAJIWMRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-14-5-7-15(8-6-14)27(24,25)20-16(9-12-26-2)18(23)19-13-17(22)21-10-3-4-11-21/h5-8,16,20H,3-4,9-13H2,1-2H3,(H,19,23).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 413.57 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 46532913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).