3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C18H15F3N2O5S — CID 126458836

IUPAC3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O5S/c19-18(20,21)11-1-3-12(4-2-11)22-16(24)7-8-29(26,27)13-5-6-14-15(9-13)28-10-17(25)23-14/h1-6,9H,7-8,10H2,(H,22,24)(H,23,25)
InChIKeyDEKAABLOJVCYDY-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.84
Rot. Bonds5

About 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 126458836) has the molecular formula C18H15F3N2O5S and a molecular weight of 428.39 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID126458836
Molecular FormulaC18H15F3N2O5S
Molecular Weight428.39 g/mol
Exact Mass428.07
IUPAC Name3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O5S/c19-18(20,21)11-1-3-12(4-2-11)22-16(24)7-8-29(26,27)13-5-6-14-15(9-13)28-10-17(25)23-14/h1-6,9H,7-8,10H2,(H,22,24)(H,23,25)
InChIKeyDEKAABLOJVCYDY-UHFFFAOYSA-N
XLogP2.84
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457750
7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126459857
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 126458836) is 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)OCC(=O)N2)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DEKAABLOJVCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5S/c19-18(20,21)11-1-3-12(4-2-11)22-16(24)7-8-29(26,27)13-5-6-14-15(9-13)28-10-17(25)23-14/h1-6,9H,7-8,10H2,(H,22,24)(H,23,25).
What are the key properties of 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 428.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 126458836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).