2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide

C17H23N3O3S3 — CID 75191877

IUPAC2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)NCc1cscn1
InChIInChI=1S/C17H23N3O3S3/c1-12-4-5-13(2)16(8-12)26(22,23)20-15(6-7-24-3)17(21)18-9-14-10-25-11-19-14/h4-5,8,10-11,15,20H,6-7,9H2,1-3H3,(H,18,21)
InChIKeyWOYGVRDEVXGTDR-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.48
Rot. Bonds9

About 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide

2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide (PubChem CID 75191877) has the molecular formula C17H23N3O3S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
PubChem CID75191877
Molecular FormulaC17H23N3O3S3
Molecular Weight413.59 g/mol
Exact Mass413.09
IUPAC Name2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)NCc1cscn1
InChIInChI=1S/C17H23N3O3S3/c1-12-4-5-13(2)16(8-12)26(22,23)20-15(6-7-24-3)17(21)18-9-14-10-25-11-19-14/h4-5,8,10-11,15,20H,6-7,9H2,1-3H3,(H,18,21)
InChIKeyWOYGVRDEVXGTDR-UHFFFAOYSA-N
XLogP2.48
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide
CID 75191884
2-[(2,5-dimethylphenyl)sulfonylamino]-3-phenyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 75191855
(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24686272
3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide
CID 46388535
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
CID 24536653
2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 55866835
2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 24539917
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953858
[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953870
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24541315

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide (CID 75191877) is 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide is CSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)NCc1cscn1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide?
The InChIKey is WOYGVRDEVXGTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S3/c1-12-4-5-13(2)16(8-12)26(22,23)20-15(6-7-24-3)17(21)18-9-14-10-25-11-19-14/h4-5,8,10-11,15,20H,6-7,9H2,1-3H3,(H,18,21).
What are the key properties of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide?
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide has a molecular weight of 413.59 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide is sourced from PubChem (CID 75191877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).