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

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Related Compounds

6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
CID 160808013
4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]benzene-1,3-diol
CID 157399683
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
CID 55682183
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide
CID 20909815
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
CID 22551415

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).