4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide

C17H12F3N3O2S2 — CID 15345559

IUPAC4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2SC3)cc1
InChIInChI=1S/C17H12F3N3O2S2/c18-17(19,20)16-13-9-26-14-4-2-1-3-12(14)15(13)23(22-16)10-5-7-11(8-6-10)27(21,24)25/h1-8H,9H2,(H2,21,24,25)
InChIKeyACFQQDXFCVFBIX-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.81
Rot. Bonds2

About 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide

4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide (PubChem CID 15345559) has the molecular formula C17H12F3N3O2S2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide
PubChem CID15345559
Molecular FormulaC17H12F3N3O2S2
Molecular Weight411.43 g/mol
Exact Mass411.03
IUPAC Name4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2SC3)cc1
InChIInChI=1S/C17H12F3N3O2S2/c18-17(19,20)16-13-9-26-14-4-2-1-3-12(14)15(13)23(22-16)10-5-7-11(8-6-10)27(21,24)25/h1-8H,9H2,(H2,21,24,25)
InChIKeyACFQQDXFCVFBIX-UHFFFAOYSA-N
XLogP3.81
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide (CID 15345559) is 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2SC3)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ACFQQDXFCVFBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S2/c18-17(19,20)16-13-9-26-14-4-2-1-3-12(14)15(13)23(22-16)10-5-7-11(8-6-10)27(21,24)25/h1-8H,9H2,(H2,21,24,25).
What are the key properties of 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide?
4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 411.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 15345559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).