N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C18H16F3N3O2S — CID 67644948

IUPACN-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-12-8-10-13(11-9-12)15-16(18(19,20)21)24(2)22-17(15)23-27(25,26)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,23)
InChIKeyWTDHEXOWRKJDRH-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.22
Rot. Bonds4

About N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67644948) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67644948
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC NameN-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-12-8-10-13(11-9-12)15-16(18(19,20)21)24(2)22-17(15)23-27(25,26)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,23)
InChIKeyWTDHEXOWRKJDRH-UHFFFAOYSA-N
XLogP4.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67644948) is N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(C)c2C(F)(F)F)cc1.
What is the InChIKey of N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is WTDHEXOWRKJDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-12-8-10-13(11-9-12)15-16(18(19,20)21)24(2)22-17(15)23-27(25,26)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,23).
What are the key properties of N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 395.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67644948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).