3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide

C23H16Cl2F3N3O3S — CID 59240072

IUPAC3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H16Cl2F3N3O3S/c24-19-5-2-6-20(25)22(19)31-16(12-21(30-31)23(26,27)28)13-34-17-9-7-14(8-10-17)15-3-1-4-18(11-15)35(29,32)33/h1-12H,13H2,(H2,29,32,33)
InChIKeySJIMRFPUGUZOFL-UHFFFAOYSA-N
MW542.37 g/mol
LogP6.09
Rot. Bonds6

About 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide

3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide (PubChem CID 59240072) has the molecular formula C23H16Cl2F3N3O3S and a molecular weight of 542.37 g/mol. Its IUPAC name is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide
PubChem CID59240072
Molecular FormulaC23H16Cl2F3N3O3S
Molecular Weight542.37 g/mol
Exact Mass541.02
IUPAC Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H16Cl2F3N3O3S/c24-19-5-2-6-20(25)22(19)31-16(12-21(30-31)23(26,27)28)13-34-17-9-7-14(8-10-17)15-3-1-4-18(11-15)35(29,32)33/h1-12H,13H2,(H2,29,32,33)
InChIKeySJIMRFPUGUZOFL-UHFFFAOYSA-N
XLogP6.09
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.37
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide (CID 59240072) is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide?
The InChIKey is SJIMRFPUGUZOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O3S/c24-19-5-2-6-20(25)22(19)31-16(12-21(30-31)23(26,27)28)13-34-17-9-7-14(8-10-17)15-3-1-4-18(11-15)35(29,32)33/h1-12H,13H2,(H2,29,32,33).
What are the key properties of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide?
3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide has a molecular weight of 542.37 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 59240072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).