4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C24H22F3N3O3S — CID 118855472

IUPAC4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H22F3N3O3S/c1-2-33-20-11-5-16(6-12-20)22-15-23(17-3-7-18(8-4-17)24(25,26)27)30(29-22)19-9-13-21(14-10-19)34(28,31)32/h3-14,23H,2,15H2,1H3,(H2,28,31,32)
InChIKeyFZFQOSUXLJFZKC-UHFFFAOYSA-N
MW489.52 g/mol
LogP5.11
Rot. Bonds6

About 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 118855472) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID118855472
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H22F3N3O3S/c1-2-33-20-11-5-16(6-12-20)22-15-23(17-3-7-18(8-4-17)24(25,26)27)30(29-22)19-9-13-21(14-10-19)34(28,31)32/h3-14,23H,2,15H2,1H3,(H2,28,31,32)
InChIKeyFZFQOSUXLJFZKC-UHFFFAOYSA-N
XLogP5.11
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.11
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-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 118855472) is 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is FZFQOSUXLJFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-2-33-20-11-5-16(6-12-20)22-15-23(17-3-7-18(8-4-17)24(25,26)27)30(29-22)19-9-13-21(14-10-19)34(28,31)32/h3-14,23H,2,15H2,1H3,(H2,28,31,32).
What are the key properties of 4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 489.52 g/mol, XLogP of 5.11, 6 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-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 118855472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).