(4-chlorophenyl)-[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]diazene

C28H19ClN4O5S — CID 5295221

IUPAC(4-chlorophenyl)-[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]diazene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(/N=N/c5ccc(Cl)cc5)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C28H19ClN4O5S/c1-17-2-9-24(10-3-17)39(36,37)32-16-19-12-18-13-22(31-30-21-6-4-20(29)5-7-21)8-11-26(18)38-27-15-23(33(34)35)14-25(32)28(19)27/h2-15H,16H2,1H3/b31-30+
InChIKeyARHAUUKUSGUJAE-NVQSTNCTSA-N
MW559.00 g/mol
LogP7.83
Rot. Bonds5

About (4-chlorophenyl)-[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]diazene

(4-chlorophenyl)-[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]diazene (PubChem CID 5295221) has the molecular formula C28H19ClN4O5S and a molecular weight of 559.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[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]diazene.

Molecular Properties

Compound Name(4-chlorophenyl)-[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]diazene
PubChem CID5295221
Molecular FormulaC28H19ClN4O5S
Molecular Weight559.00 g/mol
Exact Mass558.08
IUPAC Name(4-chlorophenyl)-[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]diazene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(/N=N/c5ccc(Cl)cc5)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C28H19ClN4O5S/c1-17-2-9-24(10-3-17)39(36,37)32-16-19-12-18-13-22(31-30-21-6-4-20(29)5-7-21)8-11-26(18)38-27-15-23(33(34)35)14-25(32)28(19)27/h2-15H,16H2,1H3/b31-30+
InChIKeyARHAUUKUSGUJAE-NVQSTNCTSA-N
XLogP7.83
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.00
LogP ≤ 57.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[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]diazene?
The IUPAC name of (4-chlorophenyl)-[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]diazene (CID 5295221) is (4-chlorophenyl)-[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]diazene.
What is the SMILES notation for (4-chlorophenyl)-[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]diazene?
The canonical SMILES for (4-chlorophenyl)-[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]diazene is Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(/N=N/c5ccc(Cl)cc5)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1.
What is the InChIKey of (4-chlorophenyl)-[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]diazene?
The InChIKey is ARHAUUKUSGUJAE-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H19ClN4O5S/c1-17-2-9-24(10-3-17)39(36,37)32-16-19-12-18-13-22(31-30-21-6-4-20(29)5-7-21)8-11-26(18)38-27-15-23(33(34)35)14-25(32)28(19)27/h2-15H,16H2,1H3/b31-30+.
What are the key properties of (4-chlorophenyl)-[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]diazene?
(4-chlorophenyl)-[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]diazene has a molecular weight of 559.00 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[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]diazene is sourced from PubChem (CID 5295221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).