6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C11H9ClF2N2O4S — CID 138006957

IUPAC6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CC(F)(F)C3)c(Cl)cc2N1
InChIInChI=1S/C11H9ClF2N2O4S/c12-6-1-7-8(20-3-10(17)15-7)2-9(6)21(18,19)16-4-11(13,14)5-16/h1-2H,3-5H2,(H,15,17)
InChIKeyAGHXNJANSSIZEE-UHFFFAOYSA-N
MW338.72 g/mol
LogP1.31
Rot. Bonds2

About 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 138006957) has the molecular formula C11H9ClF2N2O4S and a molecular weight of 338.72 g/mol. Its IUPAC name is 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID138006957
Molecular FormulaC11H9ClF2N2O4S
Molecular Weight338.72 g/mol
Exact Mass337.99
IUPAC Name6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CC(F)(F)C3)c(Cl)cc2N1
InChIInChI=1S/C11H9ClF2N2O4S/c12-6-1-7-8(20-3-10(17)15-7)2-9(6)21(18,19)16-4-11(13,14)5-16/h1-2H,3-5H2,(H,15,17)
InChIKeyAGHXNJANSSIZEE-UHFFFAOYSA-N
XLogP1.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
CID 55682183
6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 25488232
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064765
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500
6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865828

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 138006957) is 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)N3CC(F)(F)C3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is AGHXNJANSSIZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O4S/c12-6-1-7-8(20-3-10(17)15-7)2-9(6)21(18,19)16-4-11(13,14)5-16/h1-2H,3-5H2,(H,15,17).
What are the key properties of 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 338.72 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 138006957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).