methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate

C24H22FN5O4S — CID 155271380

IUPACmethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ncnn3C)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C24H22FN5O4S/c1-29-23(26-14-27-29)18-12-20(21(13-19(18)25)30-9-3-4-10-30)28-35(32,33)22-11-16(24(31)34-2)7-8-17(22)15-5-6-15/h3-4,7-15,28H,5-6H2,1-2H3
InChIKeySMAGHEJAFLKCND-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate (PubChem CID 155271380) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate
PubChem CID155271380
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ncnn3C)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C24H22FN5O4S/c1-29-23(26-14-27-29)18-12-20(21(13-19(18)25)30-9-3-4-10-30)28-35(32,33)22-11-16(24(31)34-2)7-8-17(22)15-5-6-15/h3-4,7-15,28H,5-6H2,1-2H3
InChIKeySMAGHEJAFLKCND-UHFFFAOYSA-N
XLogP3.88
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate (CID 155271380) is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ncnn3C)c(F)cc2-n2cccc2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
The InChIKey is SMAGHEJAFLKCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c1-29-23(26-14-27-29)18-12-20(21(13-19(18)25)30-9-3-4-10-30)28-35(32,33)22-11-16(24(31)34-2)7-8-17(22)15-5-6-15/h3-4,7-15,28H,5-6H2,1-2H3.
What are the key properties of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate has a molecular weight of 495.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).