N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide

C24H18ClF3N6O3S — CID 68655819

IUPACN-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESNC(=NS(=O)(=O)c1ccc(N)cc1)NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H18ClF3N6O3S/c25-18-3-1-2-4-19(18)34-20(13-21(32-34)24(26,27)28)14-5-7-15(8-6-14)22(35)31-23(30)33-38(36,37)17-11-9-16(29)10-12-17/h1-13H,29H2,(H3,30,31,33,35)
InChIKeyIHGZITRDQHPHEC-UHFFFAOYSA-N
MW562.96 g/mol
LogP4.23
Rot. Bonds5

About N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide

N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 68655819) has the molecular formula C24H18ClF3N6O3S and a molecular weight of 562.96 g/mol. Its IUPAC name is N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID68655819
Molecular FormulaC24H18ClF3N6O3S
Molecular Weight562.96 g/mol
Exact Mass562.08
IUPAC NameN-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESNC(=NS(=O)(=O)c1ccc(N)cc1)NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H18ClF3N6O3S/c25-18-3-1-2-4-19(18)34-20(13-21(32-34)24(26,27)28)14-5-7-15(8-6-14)22(35)31-23(30)33-38(36,37)17-11-9-16(29)10-12-17/h1-13H,29H2,(H3,30,31,33,35)
InChIKeyIHGZITRDQHPHEC-UHFFFAOYSA-N
XLogP4.23
TPSA145.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.96
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

n-(3-Chlorophenyl)-[1-(4-aminosulfonylphenyl)-5-(4-fluorophenyl)-1h-pyrazol-3-yl]carboxamide
CID 15485784
4-[5-Difluoromethyl-2-(4-sulfamoyl-phenyl)-2H-pyrazol-3-yl]-benzamide
CID 10715523
Sodium benzoyl-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylazanide
CID 168150136
Egfr-PK/jnk-2-IN-1
CID 171038041
4-[2-(4-Sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 22315476
5-(4-chlorophenyl)-N-(3-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315563
N-(2-chlorophenyl)-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 59631627
N-[4-(carbamoylsulfamoyl)phenyl]-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 59631667
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-methylsulfonylethyl)benzamide
CID 59631718
N-(4-acetamidophenyl)-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 59631722
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(2,3-difluorophenyl)benzamide
CID 59631789
N-[4-(acetylsulfamoyl)phenyl]-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 59631882

Frequently Asked Questions

What is the IUPAC name of N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 68655819) is N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide is NC(=NS(=O)(=O)c1ccc(N)cc1)NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is IHGZITRDQHPHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O3S/c25-18-3-1-2-4-19(18)34-20(13-21(32-34)24(26,27)28)14-5-7-15(8-6-14)22(35)31-23(30)33-38(36,37)17-11-9-16(29)10-12-17/h1-13H,29H2,(H3,30,31,33,35).
What are the key properties of N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 562.96 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 68655819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).