N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C16H12ClF3N2O4S — CID 92648292

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc21
InChIInChI=1S/C16H12ClF3N2O4S/c1-2-22-13-6-4-10(8-14(13)26-15(22)23)27(24,25)21-12-5-3-9(17)7-11(12)16(18,19)20/h3-8,21H,2H2,1H3
InChIKeyLDBJIUXOBYBOEV-UHFFFAOYSA-N
MW420.80 g/mol
LogP4.09
Rot. Bonds4

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 92648292) has the molecular formula C16H12ClF3N2O4S and a molecular weight of 420.80 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID92648292
Molecular FormulaC16H12ClF3N2O4S
Molecular Weight420.80 g/mol
Exact Mass420.02
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc21
InChIInChI=1S/C16H12ClF3N2O4S/c1-2-22-13-6-4-10(8-14(13)26-15(22)23)27(24,25)21-12-5-3-9(17)7-11(12)16(18,19)20/h3-8,21H,2H2,1H3
InChIKeyLDBJIUXOBYBOEV-UHFFFAOYSA-N
XLogP4.09
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-N-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648195
3-ethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-sulfonamide
CID 92648237
methyl 2-[6-[(4-chloro-2-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051904
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648312
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
3,5-dichloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5005138
4-butan-2-yl-N-[4-chloro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22201407
2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-methylbenzamide
CID 110615646
N-[(2S)-butan-2-yl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648198
3-ethyl-N-(2-ethyl-6-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648212
methyl 2-[6-[(2,5-difluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051796
ethyl 2-[6-[(2,4-difluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 126457215

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 92648292) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F)ccc21.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is LDBJIUXOBYBOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4S/c1-2-22-13-6-4-10(8-14(13)26-15(22)23)27(24,25)21-12-5-3-9(17)7-11(12)16(18,19)20/h3-8,21H,2H2,1H3.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 420.80 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 92648292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).