3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide

C17H12ClF3N4O3S — CID 99793674

IUPAC3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide
SMILESNC(=O)c1cccc(S(=O)(=O)Nc2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H12ClF3N4O3S/c18-11-6-4-9(5-7-11)13-14(17(19,20)21)23-24-16(13)25-29(27,28)12-3-1-2-10(8-12)15(22)26/h1-8H,(H2,22,26)(H2,23,24,25)
InChIKeyIAFRDJIAWCMZRR-UHFFFAOYSA-N
MW444.82 g/mol
LogP3.65
Rot. Bonds5

About 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide

3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide (PubChem CID 99793674) has the molecular formula C17H12ClF3N4O3S and a molecular weight of 444.82 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide
PubChem CID99793674
Molecular FormulaC17H12ClF3N4O3S
Molecular Weight444.82 g/mol
Exact Mass444.03
IUPAC Name3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide
SMILESNC(=O)c1cccc(S(=O)(=O)Nc2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H12ClF3N4O3S/c18-11-6-4-9(5-7-11)13-14(17(19,20)21)23-24-16(13)25-29(27,28)12-3-1-2-10(8-12)15(22)26/h1-8H,(H2,22,26)(H2,23,24,25)
InChIKeyIAFRDJIAWCMZRR-UHFFFAOYSA-N
XLogP3.65
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide?
The IUPAC name of 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide (CID 99793674) is 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide is NC(=O)c1cccc(S(=O)(=O)Nc2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide?
The InChIKey is IAFRDJIAWCMZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3S/c18-11-6-4-9(5-7-11)13-14(17(19,20)21)23-24-16(13)25-29(27,28)12-3-1-2-10(8-12)15(22)26/h1-8H,(H2,22,26)(H2,23,24,25).
What are the key properties of 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide?
3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide has a molecular weight of 444.82 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]benzamide is sourced from PubChem (CID 99793674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).