N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide

C24H19Cl2F3N4O2S — CID 90695541

IUPACN-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCNC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H19Cl2F3N4O2S/c1-30-23(32-36(34,35)18-10-7-16(8-11-18)24(27,28)29)20-14-22(15-5-3-2-4-6-15)33(31-20)21-12-9-17(25)13-19(21)26/h2-14,23,30,32H,1H3
InChIKeyKQWGUZVQSDCMRY-UHFFFAOYSA-N
MW555.41 g/mol
LogP6.06
Rot. Bonds7

About N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90695541) has the molecular formula C24H19Cl2F3N4O2S and a molecular weight of 555.41 g/mol. Its IUPAC name is N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90695541
Molecular FormulaC24H19Cl2F3N4O2S
Molecular Weight555.41 g/mol
Exact Mass554.06
IUPAC NameN-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCNC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H19Cl2F3N4O2S/c1-30-23(32-36(34,35)18-10-7-16(8-11-18)24(27,28)29)20-14-22(15-5-3-2-4-6-15)33(31-20)21-12-9-17(25)13-19(21)26/h2-14,23,30,32H,1H3
InChIKeyKQWGUZVQSDCMRY-UHFFFAOYSA-N
XLogP6.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 91575687
1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate
CID 6986761
1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924707
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 22747151
3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 67736071
3-methyl-4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315633
4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide
CID 67012205
N-(2,6-dichlorophenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 112769183
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
N-[4-(carbamoylsulfamoyl)phenyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59631667
2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 159938741
1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid
CID 89466656

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 90695541) is N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide is CNC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KQWGUZVQSDCMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N4O2S/c1-30-23(32-36(34,35)18-10-7-16(8-11-18)24(27,28)29)20-14-22(15-5-3-2-4-6-15)33(31-20)21-12-9-17(25)13-19(21)26/h2-14,23,30,32H,1H3.
What are the key properties of N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 555.41 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]-(methylamino)methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90695541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).