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

C18H20ClN3O3S — CID 22557214

IUPAC4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20ClN3O3S/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21/h1-6,13,20H,7-12H2
InChIKeyFEWMBJACJHFDAK-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.34
Rot. Bonds3

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

4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 22557214) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID22557214
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20ClN3O3S/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21/h1-6,13,20H,7-12H2
InChIKeyFEWMBJACJHFDAK-UHFFFAOYSA-N
XLogP2.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-((4-Chlorophenyl)sulfonyl)-4-(2-methoxyphenyl)piperazine
CID 1068085
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
6-Chloro-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 11697242
5-chloro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2-methoxybenzenesulfonamide
CID 17753379
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
4-(Benzenesulfonyl)-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557272

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 22557214) is 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FEWMBJACJHFDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21/h1-6,13,20H,7-12H2.
What are the key properties of 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 393.90 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22557214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).