6-bromo-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

C22H15BrN2O5S — CID 1263827

IUPAC6-bromo-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(Br)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C22H15BrN2O5S/c1-13-2-5-18(6-3-13)31(28,29)24-12-15-8-14-9-16(23)4-7-20(14)30-21-11-17(25(26)27)10-19(24)22(15)21/h2-11H,12H2,1H3
InChIKeyQSWROISQSKQHEU-UHFFFAOYSA-N
MW499.34 g/mol
LogP5.52
Rot. Bonds3

About 6-bromo-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

6-bromo-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 1263827) has the molecular formula C22H15BrN2O5S and a molecular weight of 499.34 g/mol. Its IUPAC name is 6-bromo-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 Name6-bromo-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 CID1263827
Molecular FormulaC22H15BrN2O5S
Molecular Weight499.34 g/mol
Exact Mass497.99
IUPAC Name6-bromo-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(Br)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C22H15BrN2O5S/c1-13-2-5-18(6-3-13)31(28,29)24-12-15-8-14-9-16(23)4-7-20(14)30-21-11-17(25(26)27)10-19(24)22(15)21/h2-11H,12H2,1H3
InChIKeyQSWROISQSKQHEU-UHFFFAOYSA-N
XLogP5.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.34
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1044131
7-Methoxy-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1267375
7-Allyl-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1267376
2-[(4-Methylphenyl)sulfonyl]-4-nitro-1,2-dihydronaphtho[1',2':6,7]oxepino[4,3,2-cd]indole
CID 1502181
8-(Benzyloxy)-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1510370
2-[(4-Methylphenyl)sulfonyl]-4-nitro-9-(phenyldiazenyl)-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 3574410
3-[(2-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
CID 4919037
(3Z)-3-(2-ethoxybenzylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5294348
9-(1-Adamantyl)-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-CD]indole
CID 5296065
7,9-Diiodo-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 5301530
1-(5-Bromo-2-ethoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 16384827
6-Bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene
CID 101491800

Frequently Asked Questions

What is the IUPAC name of 6-bromo-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 6-bromo-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 1263827) is 6-bromo-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 6-bromo-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 6-bromo-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(Br)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1.
What is the InChIKey of 6-bromo-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 QSWROISQSKQHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O5S/c1-13-2-5-18(6-3-13)31(28,29)24-12-15-8-14-9-16(23)4-7-20(14)30-21-11-17(25(26)27)10-19(24)22(15)21/h2-11H,12H2,1H3.
What are the key properties of 6-bromo-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?
6-bromo-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 499.34 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-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 1263827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).