propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H28N4O5S2 — CID 23407362

IUPACpropan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C24H28N4O5S2/c1-5-28-21(15-35(31,32)20-11-9-17(4)10-12-20)26-27-24(28)34-14-22(29)25-19-8-6-7-18(13-19)23(30)33-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyHZFUOAUWMYSZGX-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.88
Rot. Bonds10

About propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 23407362) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID23407362
Molecular FormulaC24H28N4O5S2
Molecular Weight516.65 g/mol
Exact Mass516.15
IUPAC Namepropan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C24H28N4O5S2/c1-5-28-21(15-35(31,32)20-11-9-17(4)10-12-20)26-27-24(28)34-14-22(29)25-19-8-6-7-18(13-19)23(30)33-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyHZFUOAUWMYSZGX-UHFFFAOYSA-N
XLogP3.88
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407369
methyl 3-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407614
propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23407418
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 23407383
propan-2-yl 3-[[2-[[4-ethyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129857
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407494
propan-2-yl 3-[[2-[[4-ethyl-5-[[(3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126132030
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406456
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23407365
methyl 3-[[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23406849
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 23407480

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 23407362) is propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HZFUOAUWMYSZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-5-28-21(15-35(31,32)20-11-9-17(4)10-12-20)26-27-24(28)34-14-22(29)25-19-8-6-7-18(13-19)23(30)33-16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,25,29).
What are the key properties of propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 516.65 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 23407362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).