2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C25H22N4O6S2 — CID 127040652

IUPAC2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C25H22N4O6S2/c26-37(33,34)20-10-8-18(9-11-20)24-27-25(28-29(24)19-4-2-1-3-5-19)36-15-14-35-23(32)13-7-17-6-12-21(30)22(31)16-17/h1-13,16,30-31H,14-15H2,(H2,26,33,34)/b13-7+
InChIKeyAOJLCKAGSOKLCP-NTUHNPAUSA-N
MW538.61 g/mol
LogP3.34
Rot. Bonds9

About 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 127040652) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID127040652
Molecular FormulaC25H22N4O6S2
Molecular Weight538.61 g/mol
Exact Mass538.10
IUPAC Name2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C25H22N4O6S2/c26-37(33,34)20-10-8-18(9-11-20)24-27-25(28-29(24)19-4-2-1-3-5-19)36-15-14-35-23(32)13-7-17-6-12-21(30)22(31)16-17/h1-13,16,30-31H,14-15H2,(H2,26,33,34)/b13-7+
InChIKeyAOJLCKAGSOKLCP-NTUHNPAUSA-N
XLogP3.34
TPSA157.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 127040652) is 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is NS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1.
What is the InChIKey of 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is AOJLCKAGSOKLCP-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c26-37(33,34)20-10-8-18(9-11-20)24-27-25(28-29(24)19-4-2-1-3-5-19)36-15-14-35-23(32)13-7-17-6-12-21(30)22(31)16-17/h1-13,16,30-31H,14-15H2,(H2,26,33,34)/b13-7+.
What are the key properties of 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 538.61 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 127040652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).