4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C18H19Cl2N3O3S — CID 22557222

IUPAC4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H19Cl2N3O3S/c19-13-10-14(20)12-15(11-13)27(24,25)23-8-9-26-18-16(2-1-3-17(18)23)22-6-4-21-5-7-22/h1-3,10-12,21H,4-9H2
InChIKeyVRSMGUSZYUTFCL-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.99
Rot. Bonds3

About 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 22557222) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID22557222
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Name4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H19Cl2N3O3S/c19-13-10-14(20)12-15(11-13)27(24,25)23-8-9-26-18-16(2-1-3-17(18)23)22-6-4-21-5-7-22/h1-3,10-12,21H,4-9H2
InChIKeyVRSMGUSZYUTFCL-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-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
CID 172700544
4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
CID 172818263
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765675
N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline
CID 142827698
6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 11503175
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
CID 90488993
4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557240
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-6-chloro-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765665
1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-2,3-dihydroindole
CID 139271456
6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765668
tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
CID 160621339
1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine
CID 11211934

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 22557222) is 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VRSMGUSZYUTFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c19-13-10-14(20)12-15(11-13)27(24,25)23-8-9-26-18-16(2-1-3-17(18)23)22-6-4-21-5-7-22/h1-3,10-12,21H,4-9H2.
What are the key properties of 4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(3,5-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-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22557222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).