6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one

C21H15ClFNO4S — CID 158364271

IUPAC6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)Cc3cc(-c4ccccc4)ccc3F)c(Cl)cc2N1
InChIInChI=1S/C21H15ClFNO4S/c22-16-9-18-19(28-11-21(25)24-18)10-20(16)29(26,27)12-15-8-14(6-7-17(15)23)13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,25)
InChIKeyGTVJNCCBQXILEX-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.45
Rot. Bonds4

About 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one

6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 158364271) has the molecular formula C21H15ClFNO4S and a molecular weight of 431.87 g/mol. Its IUPAC name is 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
PubChem CID158364271
Molecular FormulaC21H15ClFNO4S
Molecular Weight431.87 g/mol
Exact Mass431.04
IUPAC Name6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)Cc3cc(-c4ccccc4)ccc3F)c(Cl)cc2N1
InChIInChI=1S/C21H15ClFNO4S/c22-16-9-18-19(28-11-21(25)24-18)10-20(16)29(26,27)12-15-8-14(6-7-17(15)23)13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,25)
InChIKeyGTVJNCCBQXILEX-UHFFFAOYSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-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 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one (CID 158364271) is 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)Cc3cc(-c4ccccc4)ccc3F)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GTVJNCCBQXILEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4S/c22-16-9-18-19(28-11-21(25)24-18)10-20(16)29(26,27)12-15-8-14(6-7-17(15)23)13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,25).
What are the key properties of 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 431.87 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 158364271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).