4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide

C21H19F3N4O3S2 — CID 155528880

IUPAC4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F3N4O3S2/c22-21(23,24)15-3-1-14(2-4-15)19-13-18(20(29)27-9-11-32-12-10-27)26-28(19)16-5-7-17(8-6-16)33(25,30)31/h1-8,13H,9-12H2,(H2,25,30,31)
InChIKeyGUQWKAAPVZSUBR-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.39
Rot. Bonds4

About 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide

4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 155528880) has the molecular formula C21H19F3N4O3S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID155528880
Molecular FormulaC21H19F3N4O3S2
Molecular Weight496.54 g/mol
Exact Mass496.09
IUPAC Name4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F3N4O3S2/c22-21(23,24)15-3-1-14(2-4-15)19-13-18(20(29)27-9-11-32-12-10-27)26-28(19)16-5-7-17(8-6-16)33(25,30)31/h1-8,13H,9-12H2,(H2,25,30,31)
InChIKeyGUQWKAAPVZSUBR-UHFFFAOYSA-N
XLogP3.39
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide (CID 155528880) is 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is GUQWKAAPVZSUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S2/c22-21(23,24)15-3-1-14(2-4-15)19-13-18(20(29)27-9-11-32-12-10-27)26-28(19)16-5-7-17(8-6-16)33(25,30)31/h1-8,13H,9-12H2,(H2,25,30,31).
What are the key properties of 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide?
4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 496.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155528880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).