1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one

C16H12F3NO4S — CID 154720642

IUPAC1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C16H12F3NO4S/c1-10-6-8-11(9-7-10)25(22,23)20-13-5-3-2-4-12(13)14(16(17,18)19)24-15(20)21/h2-9,14H,1H3
InChIKeyBJRQZVOEPFDBII-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.94
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one

1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one (PubChem CID 154720642) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one
PubChem CID154720642
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C16H12F3NO4S/c1-10-6-8-11(9-7-10)25(22,23)20-13-5-3-2-4-12(13)14(16(17,18)19)24-15(20)21/h2-9,14H,1H3
InChIKeyBJRQZVOEPFDBII-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one (CID 154720642) is 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)OC(C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one?
The InChIKey is BJRQZVOEPFDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c1-10-6-8-11(9-7-10)25(22,23)20-13-5-3-2-4-12(13)14(16(17,18)19)24-15(20)21/h2-9,14H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one?
1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one has a molecular weight of 371.34 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 154720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).