4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H16F3N3O2S2 — CID 10646723

IUPAC4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCCS3)cc1
InChIInChI=1S/C19H16F3N3O2S2/c20-19(21,22)18-11-16(12-3-8-17-13(10-12)2-1-9-28-17)25(24-18)14-4-6-15(7-5-14)29(23,26)27/h3-8,10-11H,1-2,9H2,(H2,23,26,27)
InChIKeyIPJJJUBJXLSQLJ-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.24
Rot. Bonds3

About 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10646723) has the molecular formula C19H16F3N3O2S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10646723
Molecular FormulaC19H16F3N3O2S2
Molecular Weight439.48 g/mol
Exact Mass439.06
IUPAC Name4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCCS3)cc1
InChIInChI=1S/C19H16F3N3O2S2/c20-19(21,22)18-11-16(12-3-8-17-13(10-12)2-1-9-28-17)25(24-18)14-4-6-15(7-5-14)29(23,26)27/h3-8,10-11H,1-2,9H2,(H2,23,26,27)
InChIKeyIPJJJUBJXLSQLJ-UHFFFAOYSA-N
XLogP4.24
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2662
Mavacoxib
CID 9843089
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
2,5-Dimethylcelecoxib
CID 11545682
4-(3-Trifluoromethyl-4H-thiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 15345559
4-Desmethyl-2-methyl Celecoxib
CID 10156660
Desmethyl Celecoxib
CID 6426663
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
4-(3-Trifluoromethyl-5H-isothiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 10024599

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10646723) is 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCCS3)cc1.
What is the InChIKey of 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is IPJJJUBJXLSQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S2/c20-19(21,22)18-11-16(12-3-8-17-13(10-12)2-1-9-28-17)25(24-18)14-4-6-15(7-5-14)29(23,26)27/h3-8,10-11H,1-2,9H2,(H2,23,26,27).
What are the key properties of 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 439.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydro-2H-thiochromen-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10646723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).