[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-heptaen-6-yl]-phenyldiazene

C28H20N4O5S — CID 3574410

IUPAC[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-heptaen-6-yl]-phenyldiazene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(/N=N/c5ccccc5)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C28H20N4O5S/c1-18-7-10-24(11-8-18)38(35,36)31-17-20-13-19-14-22(30-29-21-5-3-2-4-6-21)9-12-26(19)37-27-16-23(32(33)34)15-25(31)28(20)27/h2-16H,17H2,1H3/b30-29+
InChIKeyUHLWWFBMSOJVRY-QVIHXGFCSA-N
MW524.56 g/mol
LogP7.17
Rot. Bonds5

About [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-heptaen-6-yl]-phenyldiazene

[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-heptaen-6-yl]-phenyldiazene (PubChem CID 3574410) has the molecular formula C28H20N4O5S and a molecular weight of 524.56 g/mol. Its IUPAC name is [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-heptaen-6-yl]-phenyldiazene.

Molecular Properties

Compound Name[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-heptaen-6-yl]-phenyldiazene
PubChem CID3574410
Molecular FormulaC28H20N4O5S
Molecular Weight524.56 g/mol
Exact Mass524.12
IUPAC Name[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-heptaen-6-yl]-phenyldiazene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(/N=N/c5ccccc5)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C28H20N4O5S/c1-18-7-10-24(11-8-18)38(35,36)31-17-20-13-19-14-22(30-29-21-5-3-2-4-6-21)9-12-26(19)37-27-16-23(32(33)34)15-25(31)28(20)27/h2-16H,17H2,1H3/b30-29+
InChIKeyUHLWWFBMSOJVRY-QVIHXGFCSA-N
XLogP7.17
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [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-heptaen-6-yl]-phenyldiazene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1044131
9-Bromo-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1263827
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
(3Z)-3-(4-ethoxybenzylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5294067
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
3-[(4-ethoxyphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4,6-dinitro-2H-indole
CID 4916297
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-[(4-Chlorophenyl)diazenyl]-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 5295221
9-(1-Adamantyl)-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-CD]indole
CID 5296065

Frequently Asked Questions

What is the IUPAC name of [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-heptaen-6-yl]-phenyldiazene?
The IUPAC name of [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-heptaen-6-yl]-phenyldiazene (CID 3574410) is [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-heptaen-6-yl]-phenyldiazene.
What is the SMILES notation for [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-heptaen-6-yl]-phenyldiazene?
The canonical SMILES for [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-heptaen-6-yl]-phenyldiazene is Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(/N=N/c5ccccc5)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1.
What is the InChIKey of [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-heptaen-6-yl]-phenyldiazene?
The InChIKey is UHLWWFBMSOJVRY-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H20N4O5S/c1-18-7-10-24(11-8-18)38(35,36)31-17-20-13-19-14-22(30-29-21-5-3-2-4-6-21)9-12-26(19)37-27-16-23(32(33)34)15-25(31)28(20)27/h2-16H,17H2,1H3/b30-29+.
What are the key properties of [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-heptaen-6-yl]-phenyldiazene?
[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-heptaen-6-yl]-phenyldiazene has a molecular weight of 524.56 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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-heptaen-6-yl]-phenyldiazene is sourced from PubChem (CID 3574410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).