N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

C21H27N3O4S2 — CID 24686272

IUPACN-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C21H27N3O4S2/c1-14-8-9-15(2)20(12-14)30(27,28)24-19(10-11-29-4)21(26)23-18-7-5-6-17(13-18)22-16(3)25/h5-9,12-13,19,24H,10-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyIWEAFYPQMSJUMC-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.30
Rot. Bonds9

About N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 24686272) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID24686272
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C21H27N3O4S2/c1-14-8-9-15(2)20(12-14)30(27,28)24-19(10-11-29-4)21(26)23-18-7-5-6-17(13-18)22-16(3)25/h5-9,12-13,19,24H,10-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyIWEAFYPQMSJUMC-UHFFFAOYSA-N
XLogP3.30
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
CID 24536653
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 24539917
(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953870
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 75191877
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953858
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24541315
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15989595

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 24686272) is N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1cccc(NC(C)=O)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is IWEAFYPQMSJUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-14-8-9-15(2)20(12-14)30(27,28)24-19(10-11-29-4)21(26)23-18-7-5-6-17(13-18)22-16(3)25/h5-9,12-13,19,24H,10-11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 449.60 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 24686272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).