N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide

C20H16F3N3O3S2 — CID 154878352

IUPACN-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide
SMILESO=C1CCCc2ccc(NS(=O)(=O)c3csnc3-c3cccc(C(F)(F)F)c3)cc2N1
InChIInChI=1S/C20H16F3N3O3S2/c21-20(22,23)14-5-1-4-13(9-14)19-17(11-30-25-19)31(28,29)26-15-8-7-12-3-2-6-18(27)24-16(12)10-15/h1,4-5,7-11,26H,2-3,6H2,(H,24,27)
InChIKeyFRVAWPUWHJXYLM-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.90
Rot. Bonds4

About N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide

N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide (PubChem CID 154878352) has the molecular formula C20H16F3N3O3S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide
PubChem CID154878352
Molecular FormulaC20H16F3N3O3S2
Molecular Weight467.49 g/mol
Exact Mass467.06
IUPAC NameN-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide
SMILESO=C1CCCc2ccc(NS(=O)(=O)c3csnc3-c3cccc(C(F)(F)F)c3)cc2N1
InChIInChI=1S/C20H16F3N3O3S2/c21-20(22,23)14-5-1-4-13(9-14)19-17(11-30-25-19)31(28,29)26-15-8-7-12-3-2-6-18(27)24-16(12)10-15/h1,4-5,7-11,26H,2-3,6H2,(H,24,27)
InChIKeyFRVAWPUWHJXYLM-UHFFFAOYSA-N
XLogP4.90
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide?
The IUPAC name of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide (CID 154878352) is N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide.
What is the SMILES notation for N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide?
The canonical SMILES for N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide is O=C1CCCc2ccc(NS(=O)(=O)c3csnc3-c3cccc(C(F)(F)F)c3)cc2N1.
What is the InChIKey of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide?
The InChIKey is FRVAWPUWHJXYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S2/c21-20(22,23)14-5-1-4-13(9-14)19-17(11-30-25-19)31(28,29)26-15-8-7-12-3-2-6-18(27)24-16(12)10-15/h1,4-5,7-11,26H,2-3,6H2,(H,24,27).
What are the key properties of N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide?
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide has a molecular weight of 467.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-sulfonamide is sourced from PubChem (CID 154878352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).