4-methoxy-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

C23H18N2O6S — CID 1267375

IUPAC4-methoxy-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
SMILESCOc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18N2O6S/c1-14-6-8-18(9-7-14)32(28,29)24-13-16-10-15-4-3-5-20(30-2)23(15)31-21-12-17(25(26)27)11-19(24)22(16)21/h3-12H,13H2,1-2H3
InChIKeyYSBAZEIRTFWJMX-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.77
Rot. Bonds4

About 4-methoxy-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-methoxy-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 1267375) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-methoxy-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-methoxy-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 CID1267375
Molecular FormulaC23H18N2O6S
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC Name4-methoxy-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
SMILESCOc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18N2O6S/c1-14-6-8-18(9-7-14)32(28,29)24-13-16-10-15-4-3-5-20(30-2)23(15)31-21-12-17(25(26)27)11-19(24)22(16)21/h3-12H,13H2,1-2H3
InChIKeyYSBAZEIRTFWJMX-UHFFFAOYSA-N
XLogP4.77
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.77
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'}, {'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
9-Bromo-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1263827
7-Allyl-2-[(4-methylphenyl)sulfonyl]-4-nitro-1,2-dihydro[1]benzoxepino[4,3,2-cd]indole
CID 1267376
(3Z)-3-(4-methoxybenzylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5293760
(3Z)-3-(3,4-dimethoxybenzylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5293764
(3Z)-3-(4-ethoxybenzylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5294067
(3Z)-3-(4-ethoxy-3-methoxybenzylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5294069
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5296066
8-Methoxy-1',3',3'-trimethyl-5,6'-dinitrospiro[chromene-2,2'-indole]
CID 19084208
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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-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-methoxy-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 1267375) is 4-methoxy-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-methoxy-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-methoxy-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 COc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methoxy-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 YSBAZEIRTFWJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S/c1-14-6-8-18(9-7-14)32(28,29)24-13-16-10-15-4-3-5-20(30-2)23(15)31-21-12-17(25(26)27)11-19(24)22(16)21/h3-12H,13H2,1-2H3.
What are the key properties of 4-methoxy-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-methoxy-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 450.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-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 1267375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).