2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide

C21H24N4O4S2 — CID 23406537

IUPAC2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C21H24N4O4S2/c1-3-18(20(27)22-15-9-8-10-16(26)13-15)30-21-24-23-19(25(21)4-2)14-31(28,29)17-11-6-5-7-12-17/h5-13,18,26H,3-4,14H2,1-2H3,(H,22,27)
InChIKeyRECWLJXZUFVJHF-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.49
Rot. Bonds9

About 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide

2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide (PubChem CID 23406537) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
PubChem CID23406537
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C21H24N4O4S2/c1-3-18(20(27)22-15-9-8-10-16(26)13-15)30-21-24-23-19(25(21)4-2)14-31(28,29)17-11-6-5-7-12-17/h5-13,18,26H,3-4,14H2,1-2H3,(H,22,27)
InChIKeyRECWLJXZUFVJHF-UHFFFAOYSA-N
XLogP3.49
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406538
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 23406478
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
CID 23407047
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
methyl 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406299
ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate
CID 23407819
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23408070
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 23406228

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide (CID 23406537) is 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide is CCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1cccc(O)c1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide?
The InChIKey is RECWLJXZUFVJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-3-18(20(27)22-15-9-8-10-16(26)13-15)30-21-24-23-19(25(21)4-2)14-31(28,29)17-11-6-5-7-12-17/h5-13,18,26H,3-4,14H2,1-2H3,(H,22,27).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide?
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide has a molecular weight of 460.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide is sourced from PubChem (CID 23406537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).