6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C18H19ClFN3O3S — CID 11697242

IUPAC6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C18H19ClFN3O3S/c19-13-11-15(22-7-5-21-6-8-22)18-16(12-13)23(9-10-26-18)27(24,25)17-4-2-1-3-14(17)20/h1-4,11-12,21H,5-10H2
InChIKeyCBEIEONGGYXTOU-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.48
Rot. Bonds3

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

6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 11697242) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID11697242
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC Name6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C18H19ClFN3O3S/c19-13-11-15(22-7-5-21-6-8-22)18-16(12-13)23(9-10-26-18)27(24,25)17-4-2-1-3-14(17)20/h1-4,11-12,21H,5-10H2
InChIKeyCBEIEONGGYXTOU-UHFFFAOYSA-N
XLogP2.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 6918715
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-ylspiro[3H-1,4-benzoxazine-2,1'-cyclobutane]
CID 11200890
4-(2-fluoro-benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 11407072
6-Chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 11503175
4-(2-Fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17960999
6-Fluoro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17961002
4-(2,6-Dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557235
4-(2-Fluorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557241
3-chloro-2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431607
N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71451887
B254UB9Zba
CID 11689373
N-(5-chloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940113

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 11697242) is 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CBEIEONGGYXTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/c19-13-11-15(22-7-5-21-6-8-22)18-16(12-13)23(9-10-26-18)27(24,25)17-4-2-1-3-14(17)20/h1-4,11-12,21H,5-10H2.
What are the key properties of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 411.89 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 11697242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).