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

C23H26N4O5S2 — CID 23407568

IUPAC4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1CC)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N4O5S2/c1-4-19(21(28)24-17-10-8-16(9-11-17)22(29)30)33-23-26-25-20(27(23)5-2)14-34(31,32)18-12-6-15(3)7-13-18/h6-13,19H,4-5,14H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyCSULVTOIQUBBSX-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.79
Rot. Bonds10

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

4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid (PubChem CID 23407568) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
PubChem CID23407568
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC Name4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1CC)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N4O5S2/c1-4-19(21(28)24-17-10-8-16(9-11-17)22(29)30)33-23-26-25-20(27(23)5-2)14-34(31,32)18-12-6-15(3)7-13-18/h6-13,19H,4-5,14H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyCSULVTOIQUBBSX-UHFFFAOYSA-N
XLogP3.79
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406538
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407797
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 23406478
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
CID 23406537
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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
ethyl 3-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate
CID 23407819
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid
CID 23970288
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 21013527

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
The IUPAC name of 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid (CID 23407568) is 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid is CCC(Sc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1CC)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
The InChIKey is CSULVTOIQUBBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-4-19(21(28)24-17-10-8-16(9-11-17)22(29)30)33-23-26-25-20(27(23)5-2)14-34(31,32)18-12-6-15(3)7-13-18/h6-13,19H,4-5,14H2,1-3H3,(H,24,28)(H,29,30).
What are the key properties of 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid?
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid has a molecular weight of 502.62 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid is sourced from PubChem (CID 23407568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).