4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid

C22H24N4O5S2 — CID 23406538

IUPAC4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N4O5S2/c1-3-18(20(27)23-16-12-10-15(11-13-16)21(28)29)32-22-25-24-19(26(22)4-2)14-33(30,31)17-8-6-5-7-9-17/h5-13,18H,3-4,14H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyOWTKHGVBFSOXFE-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.48
Rot. Bonds10

About 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid

4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid (PubChem CID 23406538) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
PubChem CID23406538
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Name4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N4O5S2/c1-3-18(20(27)23-16-12-10-15(11-13-16)21(28)29)32-22-25-24-19(26(22)4-2)14-33(30,31)17-8-6-5-7-9-17/h5-13,18H,3-4,14H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyOWTKHGVBFSOXFE-UHFFFAOYSA-N
XLogP3.48
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
CID 23406537
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 23406478
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407035
methyl 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406299
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 23406228
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
CID 23407047
4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407797

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
The IUPAC name of 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid (CID 23406538) is 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid is CCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
The InChIKey is OWTKHGVBFSOXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-3-18(20(27)23-16-12-10-15(11-13-16)21(28)29)32-22-25-24-19(26(22)4-2)14-33(30,31)17-8-6-5-7-9-17/h5-13,18H,3-4,14H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid is sourced from PubChem (CID 23406538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).