4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene

C22H14I2N2O5S — CID 5301530

IUPAC4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(I)cc(I)c4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C22H14I2N2O5S/c1-12-2-4-17(5-3-12)32(29,30)25-11-14-6-13-7-15(23)8-18(24)22(13)31-20-10-16(26(27)28)9-19(25)21(14)20/h2-10H,11H2,1H3
InChIKeyZIKJIYAPHPGCSO-UHFFFAOYSA-N
MW672.24 g/mol
LogP5.97
Rot. Bonds3

About 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene

4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene (PubChem CID 5301530) has the molecular formula C22H14I2N2O5S and a molecular weight of 672.24 g/mol. Its IUPAC name is 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene.

Molecular Properties

Compound Name4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
PubChem CID5301530
Molecular FormulaC22H14I2N2O5S
Molecular Weight672.24 g/mol
Exact Mass671.87
IUPAC Name4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(I)cc(I)c4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C22H14I2N2O5S/c1-12-2-4-17(5-3-12)32(29,30)25-11-14-6-13-7-15(23)8-18(24)22(13)31-20-10-16(26(27)28)9-19(25)21(14)20/h2-10H,11H2,1H3
InChIKeyZIKJIYAPHPGCSO-UHFFFAOYSA-N
XLogP5.97
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.24
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene with MolForge

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Related Compounds

6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
CID 5296065
3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline
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1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
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(3Z)-3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
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1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
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CID 134926206
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3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)-2,4-dihydropyridine
CID 132937584
3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
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1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
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Frequently Asked Questions

What is the IUPAC name of 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
The IUPAC name of 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene (CID 5301530) is 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene.
What is the SMILES notation for 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
The canonical SMILES for 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene is Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(I)cc(I)c4Oc4cc([N+](=O)[O-])cc2c43)cc1.
What is the InChIKey of 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
The InChIKey is ZIKJIYAPHPGCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14I2N2O5S/c1-12-2-4-17(5-3-12)32(29,30)25-11-14-6-13-7-15(23)8-18(24)22(13)31-20-10-16(26(27)28)9-19(25)21(14)20/h2-10H,11H2,1H3.
What are the key properties of 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene has a molecular weight of 672.24 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene is sourced from PubChem (CID 5301530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).