6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C18H17ClFN3O4S — CID 22548503

IUPAC6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c(Cl)cc2N1
InChIInChI=1S/C18H17ClFN3O4S/c19-12-9-14-16(27-11-18(24)21-14)10-17(12)28(25,26)23-7-5-22(6-8-23)15-4-2-1-3-13(15)20/h1-4,9-10H,5-8,11H2,(H,21,24)
InChIKeyAGYQIVKFIUFNNE-UHFFFAOYSA-N
MW425.87 g/mol
LogP2.32
Rot. Bonds3

About 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 22548503) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID22548503
Molecular FormulaC18H17ClFN3O4S
Molecular Weight425.87 g/mol
Exact Mass425.06
IUPAC Name6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c(Cl)cc2N1
InChIInChI=1S/C18H17ClFN3O4S/c19-12-9-14-16(27-11-18(24)21-14)10-17(12)28(25,26)23-7-5-22(6-8-23)15-4-2-1-3-13(15)20/h1-4,9-10H,5-8,11H2,(H,21,24)
InChIKeyAGYQIVKFIUFNNE-UHFFFAOYSA-N
XLogP2.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-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

Related Compounds

7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
CID 55682183
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548354
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064765
6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 71889802
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548357
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341336
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 22548503) is 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is AGYQIVKFIUFNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c19-12-9-14-16(27-11-18(24)21-14)10-17(12)28(25,26)23-7-5-22(6-8-23)15-4-2-1-3-13(15)20/h1-4,9-10H,5-8,11H2,(H,21,24).
What are the key properties of 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 425.87 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22548503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).