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

C18H16F3N3O4S — CID 10202758

IUPAC4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H16F3N3O4S/c1-27-15-8-3-11(9-16(15)28-2)14-10-17(18(19,20)21)23-24(14)12-4-6-13(7-5-12)29(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyVNNGIYNQDQOQCJ-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.22
Rot. Bonds5

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

4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10202758) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10202758
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H16F3N3O4S/c1-27-15-8-3-11(9-16(15)28-2)14-10-17(18(19,20)21)23-24(14)12-4-6-13(7-5-12)29(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyVNNGIYNQDQOQCJ-UHFFFAOYSA-N
XLogP3.22
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10202758) is 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VNNGIYNQDQOQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-27-15-8-3-11(9-16(15)28-2)14-10-17(18(19,20)21)23-24(14)12-4-6-13(7-5-12)29(22,25)26/h3-10H,1-2H3,(H2,22,25,26).
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 427.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).