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

C17H13F4N3O2S — CID 67644840

IUPACN-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)n[nH]c2C(F)(F)F)cc1F
InChIInChI=1S/C17H13F4N3O2S/c1-10-7-8-11(9-13(10)18)14-15(17(19,20)21)22-23-16(14)24-27(25,26)12-5-3-2-4-6-12/h2-9H,1H3,(H2,22,23,24)
InChIKeyBWQKBDLSLIGAHS-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.34
Rot. Bonds4

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

N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 67644840) has the molecular formula C17H13F4N3O2S and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID67644840
Molecular FormulaC17H13F4N3O2S
Molecular Weight399.37 g/mol
Exact Mass399.07
IUPAC NameN-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccccc3)n[nH]c2C(F)(F)F)cc1F
InChIInChI=1S/C17H13F4N3O2S/c1-10-7-8-11(9-13(10)18)14-15(17(19,20)21)22-23-16(14)24-27(25,26)12-5-3-2-4-6-12/h2-9H,1H3,(H2,22,23,24)
InChIKeyBWQKBDLSLIGAHS-UHFFFAOYSA-N
XLogP4.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 67644840) is N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccccc3)n[nH]c2C(F)(F)F)cc1F.
What is the InChIKey of N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is BWQKBDLSLIGAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2S/c1-10-7-8-11(9-13(10)18)14-15(17(19,20)21)22-23-16(14)24-27(25,26)12-5-3-2-4-6-12/h2-9H,1H3,(H2,22,23,24).
What are the key properties of N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 399.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67644840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).