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

C18H19Cl2N3O3S — CID 22557235

IUPAC4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H19Cl2N3O3S/c19-13-3-1-4-14(20)18(13)27(24,25)23-11-12-26-17-15(5-2-6-16(17)23)22-9-7-21-8-10-22/h1-6,21H,7-12H2
InChIKeyFHDXGBMDMHTQLM-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.99
Rot. Bonds3

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

4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 22557235) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID22557235
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Name4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H19Cl2N3O3S/c19-13-3-1-4-14(20)18(13)27(24,25)23-11-12-26-17-15(5-2-6-16(17)23)22-9-7-21-8-10-22/h1-6,21H,7-12H2
InChIKeyFHDXGBMDMHTQLM-UHFFFAOYSA-N
XLogP2.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.99
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-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 11697242
N-(3,5-dichlorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940212
6-Fluoro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17961002
2,4-dichloro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)benzenesulfonamide
CID 44431602
N-[5-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71451887
3,5-dichloro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 10526615
B254UB9Zba
CID 11689373
4-(Benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765678
4-(3-Chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557214

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 22557235) is 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1c(Cl)cccc1Cl)N1CCOc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FHDXGBMDMHTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c19-13-3-1-4-14(20)18(13)27(24,25)23-11-12-26-17-15(5-2-6-16(17)23)22-9-7-21-8-10-22/h1-6,21H,7-12H2.
What are the key properties of 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 428.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22557235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).