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

C27H26N4O5S2 — CID 23407882

IUPACethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C27H26N4O5S2/c1-3-36-26(33)22-11-7-8-12-23(22)28-25(32)17-37-27-30-29-24(31(27)20-9-5-4-6-10-20)18-38(34,35)21-15-13-19(2)14-16-21/h4-16H,3,17-18H2,1-2H3,(H,28,32)
InChIKeyYWMMJIWDQPNUCW-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.46
Rot. Bonds10

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

ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 23407882) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID23407882
Molecular FormulaC27H26N4O5S2
Molecular Weight550.66 g/mol
Exact Mass550.13
IUPAC Nameethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C27H26N4O5S2/c1-3-36-26(33)22-11-7-8-12-23(22)28-25(32)17-37-27-30-29-24(31(27)20-9-5-4-6-10-20)18-38(34,35)21-15-13-19(2)14-16-21/h4-16H,3,17-18H2,1-2H3,(H,28,32)
InChIKeyYWMMJIWDQPNUCW-UHFFFAOYSA-N
XLogP4.46
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23406081
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407618
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 23407998
N-(4-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407899
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 23406866
N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407915
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407931
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406973
N-(3-chloro-4-methoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407869
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23406982
ethyl 2-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2623132
N-(2-ethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407226

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 23407882) is ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YWMMJIWDQPNUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-3-36-26(33)22-11-7-8-12-23(22)28-25(32)17-37-27-30-29-24(31(27)20-9-5-4-6-10-20)18-38(34,35)21-15-13-19(2)14-16-21/h4-16H,3,17-18H2,1-2H3,(H,28,32).
What are the key properties of ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 550.66 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 23407882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).