4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine

C21H26FN3O3S — CID 11407484

IUPAC4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(F)c1)CC(C)(C)O2
InChIInChI=1S/C21H26FN3O3S/c1-15-11-18(24-9-7-23-8-10-24)20-19(12-15)25(14-21(2,3)28-20)29(26,27)17-6-4-5-16(22)13-17/h4-6,11-13,23H,7-10,14H2,1-3H3
InChIKeyYWGQXTVEEXWGIE-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.91
Rot. Bonds3

About 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine

4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine (PubChem CID 11407484) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine
PubChem CID11407484
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(F)c1)CC(C)(C)O2
InChIInChI=1S/C21H26FN3O3S/c1-15-11-18(24-9-7-23-8-10-24)20-19(12-15)25(14-21(2,3)28-20)29(26,27)17-6-4-5-16(22)13-17/h4-6,11-13,23H,7-10,14H2,1-3H3
InChIKeyYWGQXTVEEXWGIE-UHFFFAOYSA-N
XLogP2.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine with MolForge

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Related Compounds

4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557240
[4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol
CID 11486887
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765675
2-(3-fluorophenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537520
3-(3-fluorophenyl)sulfonyl-1-methyl-7-piperazin-1-ylindole
CID 10292728
8-fluoro-1-(3-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
CID 39846351
6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765668
3-fluoro-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 63265596
2-(3-fluorophenyl)sulfonyl-N-methyl-5-piperazin-1-ylaniline
CID 18508958
N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline
CID 142827698
1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-2,3-dihydroindole
CID 139271456
5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyaniline
CID 71493213

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
The IUPAC name of 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine (CID 11407484) is 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine.
What is the SMILES notation for 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
The canonical SMILES for 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine is Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(F)c1)CC(C)(C)O2.
What is the InChIKey of 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
The InChIKey is YWGQXTVEEXWGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-15-11-18(24-9-7-23-8-10-24)20-19(12-15)25(14-21(2,3)28-20)29(26,27)17-6-4-5-16(22)13-17/h4-6,11-13,23H,7-10,14H2,1-3H3.
What are the key properties of 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine has a molecular weight of 419.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)sulfonyl-2,2,6-trimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine is sourced from PubChem (CID 11407484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).