4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H12Cl2F3N3O2S — CID 11568618

IUPAC4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1c(Cl)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H12Cl2F3N3O2S/c1-9-13(18)6-10(7-14(9)19)15-8-16(17(20,21)22)24-25(15)11-2-4-12(5-3-11)28(23,26)27/h2-8H,1H3,(H2,23,26,27)
InChIKeyUACSXOPBHQTGHI-UHFFFAOYSA-N
MW450.27 g/mol
LogP4.82
Rot. Bonds3

About 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 11568618) has the molecular formula C17H12Cl2F3N3O2S and a molecular weight of 450.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID11568618
Molecular FormulaC17H12Cl2F3N3O2S
Molecular Weight450.27 g/mol
Exact Mass449.00
IUPAC Name4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1c(Cl)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C17H12Cl2F3N3O2S/c1-9-13(18)6-10(7-14(9)19)15-8-16(17(20,21)22)24-25(15)11-2-4-12(5-3-11)28(23,26)27/h2-8H,1H3,(H2,23,26,27)
InChIKeyUACSXOPBHQTGHI-UHFFFAOYSA-N
XLogP4.82
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 11568618) is 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1c(Cl)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is UACSXOPBHQTGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O2S/c1-9-13(18)6-10(7-14(9)19)15-8-16(17(20,21)22)24-25(15)11-2-4-12(5-3-11)28(23,26)27/h2-8H,1H3,(H2,23,26,27).
What are the key properties of 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 450.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11568618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).