3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

C19H13F4N3O3S2 — CID 72530804

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1C(F)(F)F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H13F4N3O3S2/c20-13-3-1-12(16(11-13)19(21,22)23)2-8-17(27)25-14-4-6-15(7-5-14)31(28,29)26-18-24-9-10-30-18/h1-11H,(H,24,26)(H,25,27)
InChIKeyUHGSIZQOWKMLKR-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.75
Rot. Bonds6

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 72530804) has the molecular formula C19H13F4N3O3S2 and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID72530804
Molecular FormulaC19H13F4N3O3S2
Molecular Weight471.46 g/mol
Exact Mass471.03
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1C(F)(F)F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H13F4N3O3S2/c20-13-3-1-12(16(11-13)19(21,22)23)2-8-17(27)25-14-4-6-15(7-5-14)31(28,29)26-18-24-9-10-30-18/h1-11H,(H,24,26)(H,25,27)
InChIKeyUHGSIZQOWKMLKR-UHFFFAOYSA-N
XLogP4.75
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530822
3-(2-methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1182198
(E)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6058527
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 22918896
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 6176689
3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4122055
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1189511
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87486353
3-(4-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19514441
3,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 17368902
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25037471

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 72530804) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(F)cc1C(F)(F)F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is UHGSIZQOWKMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O3S2/c20-13-3-1-12(16(11-13)19(21,22)23)2-8-17(27)25-14-4-6-15(7-5-14)31(28,29)26-18-24-9-10-30-18/h1-11H,(H,24,26)(H,25,27).
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 471.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 72530804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).