methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate

C21H22N4O5S — CID 71793767

IUPACmethyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H22N4O5S/c1-30-20(26)16-9-11-18(12-10-16)31(28,29)22-13-14-24-21(27)25(17-5-3-2-4-6-17)19(23-24)15-7-8-15/h2-6,9-12,15,22H,7-8,13-14H2,1H3
InChIKeyDNJNNOBBNAQQLI-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.68
Rot. Bonds8

About methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate

methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate (PubChem CID 71793767) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate
PubChem CID71793767
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Namemethyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H22N4O5S/c1-30-20(26)16-9-11-18(12-10-16)31(28,29)22-13-14-24-21(27)25(17-5-3-2-4-6-17)19(23-24)15-7-8-15/h2-6,9-12,15,22H,7-8,13-14H2,1H3
InChIKeyDNJNNOBBNAQQLI-UHFFFAOYSA-N
XLogP1.68
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate with MolForge

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Related Compounds

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
CID 90542733
methyl 4-[2-(3,5-dicyclopropylpyrazol-1-yl)ethylsulfamoyl]benzoate
CID 121139441
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71793760
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
methyl 4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethylsulfamoyl]benzoate
CID 122162346
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 90542085
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 90542051
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(tetrazol-2-yl)acetamide
CID 90542060
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 90542095
methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate
CID 72718545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate (CID 71793767) is methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate?
The InChIKey is DNJNNOBBNAQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-30-20(26)16-9-11-18(12-10-16)31(28,29)22-13-14-24-21(27)25(17-5-3-2-4-6-17)19(23-24)15-7-8-15/h2-6,9-12,15,22H,7-8,13-14H2,1H3.
What are the key properties of methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate?
methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate has a molecular weight of 442.50 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 71793767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).