4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide

C18H14F3N3O2S2 — CID 15345565

IUPAC4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIInChI=1S/C18H14F3N3O2S2/c1-10-2-7-14-11(8-10)9-27-16-15(14)24(23-17(16)18(19,20)21)12-3-5-13(6-4-12)28(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26)
InChIKeyXTDMKGFJRUDIKB-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.12
Rot. Bonds2

About 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide

4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide (PubChem CID 15345565) has the molecular formula C18H14F3N3O2S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide
PubChem CID15345565
Molecular FormulaC18H14F3N3O2S2
Molecular Weight425.46 g/mol
Exact Mass425.05
IUPAC Name4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIInChI=1S/C18H14F3N3O2S2/c1-10-2-7-14-11(8-10)9-27-16-15(14)24(23-17(16)18(19,20)21)12-3-5-13(6-4-12)28(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26)
InChIKeyXTDMKGFJRUDIKB-UHFFFAOYSA-N
XLogP4.12
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Celecoxib
CID 2662
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
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
2-Methyl-Celecoxib
CID 10069246
4-(5-(3-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 10199832
4-[5-(4-Methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10273159
1-(4-(methylsulfonyl)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 10362365
4-[5-(3-Methyl-4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10598578

Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide (CID 15345565) is 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide is Cc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2.
What is the InChIKey of 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is XTDMKGFJRUDIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S2/c1-10-2-7-14-11(8-10)9-27-16-15(14)24(23-17(16)18(19,20)21)12-3-5-13(6-4-12)28(22,25)26/h2-8H,9H2,1H3,(H2,22,25,26).
What are the key properties of 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide?
4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 15345565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).