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

C18H16F3N3O3S — CID 10787761

IUPAC4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-2-27-14-7-3-12(4-8-14)16-11-17(18(19,20)21)23-24(16)13-5-9-15(10-6-13)28(22,25)26/h3-11H,2H2,1H3,(H2,22,25,26)
InChIKeyDFSTZAKEISRAOK-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.60
Rot. Bonds5

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

4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10787761) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10787761
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-2-27-14-7-3-12(4-8-14)16-11-17(18(19,20)21)23-24(16)13-5-9-15(10-6-13)28(22,25)26/h3-11H,2H2,1H3,(H2,22,25,26)
InChIKeyDFSTZAKEISRAOK-UHFFFAOYSA-N
XLogP3.60
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10787761) is 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is DFSTZAKEISRAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-2-27-14-7-3-12(4-8-14)16-11-17(18(19,20)21)23-24(16)13-5-9-15(10-6-13)28(22,25)26/h3-11H,2H2,1H3,(H2,22,25,26).
What are the key properties of 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 411.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10787761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).