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

C19H22ClN3O3S — CID 6918715

IUPAC4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1Cl)CCO2
InChIInChI=1S/C19H22ClN3O3S/c1-14-12-16(22-8-6-21-7-9-22)19-17(13-14)23(10-11-26-19)27(24,25)18-5-3-2-4-15(18)20/h2-5,12-13,21H,6-11H2,1H3
InChIKeyAQNHXFSXXLNAMI-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.65
Rot. Bonds3

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

4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 6918715) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID6918715
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1Cl)CCO2
InChIInChI=1S/C19H22ClN3O3S/c1-14-12-16(22-8-6-21-7-9-22)19-17(13-14)23(10-11-26-19)27(24,25)18-5-3-2-4-15(18)20/h2-5,12-13,21H,6-11H2,1H3
InChIKeyAQNHXFSXXLNAMI-UHFFFAOYSA-N
XLogP2.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 71451888
N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 71455431
B254UB9Zba
CID 11689373
8-chloro-2-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 17940199
6-Tert-butyl-4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 17961003
2-[(6-Methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzonitrile
CID 20765662

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 6918715) is 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1Cl)CCO2.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is AQNHXFSXXLNAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-14-12-16(22-8-6-21-7-9-22)19-17(13-14)23(10-11-26-19)27(24,25)18-5-3-2-4-15(18)20/h2-5,12-13,21H,6-11H2,1H3.
What are the key properties of 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 407.92 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 6918715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).