3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine

C22H18ClN3O5S — CID 10322553

IUPAC3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine
SMILESCc1ccc(S(=O)(=O)N2OC(c3ccccc3[N+](=O)[O-])C=CN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClN3O5S/c1-16-6-12-19(13-7-16)32(29,30)26-24(18-10-8-17(23)9-11-18)15-14-22(31-26)20-4-2-3-5-21(20)25(27)28/h2-15,22H,1H3
InChIKeyXLAMHIFEXNOMDG-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.17
Rot. Bonds5

About 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine

3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine (PubChem CID 10322553) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine
PubChem CID10322553
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine
SMILESCc1ccc(S(=O)(=O)N2OC(c3ccccc3[N+](=O)[O-])C=CN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClN3O5S/c1-16-6-12-19(13-7-16)32(29,30)26-24(18-10-8-17(23)9-11-18)15-14-22(31-26)20-4-2-3-5-21(20)25(27)28/h2-15,22H,1H3
InChIKeyXLAMHIFEXNOMDG-UHFFFAOYSA-N
XLogP5.17
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-phenyl-6H-oxadiazine
CID 10477333
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100866455
(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177934
(3R,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27816736
methyl 1-(4-chlorophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
CID 23735451
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine
CID 154722122
(4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1372910

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine (CID 10322553) is 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine is Cc1ccc(S(=O)(=O)N2OC(c3ccccc3[N+](=O)[O-])C=CN2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine?
The InChIKey is XLAMHIFEXNOMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c1-16-6-12-19(13-7-16)32(29,30)26-24(18-10-8-17(23)9-11-18)15-14-22(31-26)20-4-2-3-5-21(20)25(27)28/h2-15,22H,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine?
3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine has a molecular weight of 471.92 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-6-(2-nitrophenyl)-6H-oxadiazine is sourced from PubChem (CID 10322553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).