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

C18H21N3O3S — CID 20765678

IUPAC4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23,15-5-2-1-3-6-15)21-13-14-24-18-16(7-4-8-17(18)21)20-11-9-19-10-12-20/h1-8,19H,9-14H2
InChIKeyWTTZGVZCVJXWAM-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.68
Rot. Bonds3

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

4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 20765678) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID20765678
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23,15-5-2-1-3-6-15)21-13-14-24-18-16(7-4-8-17(18)21)20-11-9-19-10-12-20/h1-8,19H,9-14H2
InChIKeyWTTZGVZCVJXWAM-UHFFFAOYSA-N
XLogP1.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

SB 258585
CID 3248571
4-(2-Chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 6918715
3-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 10648664
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-iodophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940215
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
3-iodo-N-(4-methoxy-3-piperazin-1-ylphenyl)benzenesulfonamide
CID 18180191
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

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 20765678) is 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1ccccc1)N1CCOc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WTTZGVZCVJXWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-25(23,15-5-2-1-3-6-15)21-13-14-24-18-16(7-4-8-17(18)21)20-11-9-19-10-12-20/h1-8,19H,9-14H2.
What are the key properties of 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 359.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 20765678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).