dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C25H28ClN3O7S — CID 168633869

IUPACdimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)COC1
InChIInChI=1S/C25H28ClN3O7S/c1-17-7-9-18(10-8-17)37(32,33)28-13-11-27(12-14-28)23-20(26)5-4-6-21(23)29-16-36-15-19(24(30)34-2)22(29)25(31)35-3/h4-10H,11-16H2,1-3H3
InChIKeyDGFLTVVTZKHAGM-UHFFFAOYSA-N
MW550.03 g/mol
LogP2.55
Rot. Bonds6

About dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633869) has the molecular formula C25H28ClN3O7S and a molecular weight of 550.03 g/mol. Its IUPAC name is dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633869
Molecular FormulaC25H28ClN3O7S
Molecular Weight550.03 g/mol
Exact Mass549.13
IUPAC Namedimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)COC1
InChIInChI=1S/C25H28ClN3O7S/c1-17-7-9-18(10-8-17)37(32,33)28-13-11-27(12-14-28)23-20(26)5-4-6-21(23)29-16-36-15-19(24(30)34-2)22(29)25(31)35-3/h4-10H,11-16H2,1-3H3
InChIKeyDGFLTVVTZKHAGM-UHFFFAOYSA-N
XLogP2.55
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(3-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632554
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
1-(2-bromo-6-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 169336690
dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632100
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
dimethyl 3-[2-(piperidine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634526
dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633245
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633869) is dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)COC1.
What is the InChIKey of dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DGFLTVVTZKHAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O7S/c1-17-7-9-18(10-8-17)37(32,33)28-13-11-27(12-14-28)23-20(26)5-4-6-21(23)29-16-36-15-19(24(30)34-2)22(29)25(31)35-3/h4-10H,11-16H2,1-3H3.
What are the key properties of dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 550.03 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).