N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide

C24H21F2N3O2S — CID 67645201

IUPACN-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(Cc3ccccc3)c2C(F)F)cc1
InChIInChI=1S/C24H21F2N3O2S/c1-17-12-14-19(15-13-17)21-22(23(25)26)29(16-18-8-4-2-5-9-18)27-24(21)28-32(30,31)20-10-6-3-7-11-20/h2-15,23H,16H2,1H3,(H,27,28)
InChIKeyWBZKXXLUFPNAOR-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.65
Rot. Bonds7

About N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide

N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645201) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645201
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC NameN-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(Cc3ccccc3)c2C(F)F)cc1
InChIInChI=1S/C24H21F2N3O2S/c1-17-12-14-19(15-13-17)21-22(23(25)26)29(16-18-8-4-2-5-9-18)27-24(21)28-32(30,31)20-10-6-3-7-11-20/h2-15,23H,16H2,1H3,(H,27,28)
InChIKeyWBZKXXLUFPNAOR-UHFFFAOYSA-N
XLogP5.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide (CID 67645201) is N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(Cc3ccccc3)c2C(F)F)cc1.
What is the InChIKey of N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is WBZKXXLUFPNAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c1-17-12-14-19(15-13-17)21-22(23(25)26)29(16-18-8-4-2-5-9-18)27-24(21)28-32(30,31)20-10-6-3-7-11-20/h2-15,23H,16H2,1H3,(H,27,28).
What are the key properties of N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 453.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-5-(difluoromethyl)-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).