12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene

C22H16N2O5S — CID 1044131

IUPAC12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4ccccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C22H16N2O5S/c1-14-6-8-18(9-7-14)30(27,28)23-13-16-10-15-4-2-3-5-20(15)29-21-12-17(24(25)26)11-19(23)22(16)21/h2-12H,13H2,1H3
InChIKeyDSVKGUDYAVMNHR-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.76
Rot. Bonds3

About 12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene

12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene (PubChem CID 1044131) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 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),3,5,7,9,13(17),14-heptaene.

Molecular Properties

Compound Name12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene
PubChem CID1044131
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4ccccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C22H16N2O5S/c1-14-6-8-18(9-7-14)30(27,28)23-13-16-10-15-4-2-3-5-20(15)29-21-12-17(24(25)26)11-19(23)22(16)21/h2-12H,13H2,1H3
InChIKeyDSVKGUDYAVMNHR-UHFFFAOYSA-N
XLogP4.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.76
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

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
4-Methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 22141547
(3Z)-3-(4-methoxybenzylidene)-1-[(4-methylphenyl)sulfonyl]-4,6-dinitro-2,3-dihydro-1H-indole
CID 5293760
(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
{[4-(4-Nitrophenoxy)phenyl]sulfonyl}indoline
CID 1330370
1-(3-Nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine
CID 23120013
5-(methyloxy)-1-[(4-methylphenyl)sulfonyl]-6-nitro-2,3-dihydro-1H-indole
CID 59442060
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

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),3,5,7,9,13(17),14-heptaene?
The IUPAC name of 12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene (CID 1044131) is 12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene.
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),3,5,7,9,13(17),14-heptaene?
The canonical SMILES for 12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene is Cc1ccc(S(=O)(=O)N2CC3=Cc4ccccc4Oc4cc([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),3,5,7,9,13(17),14-heptaene?
The InChIKey is DSVKGUDYAVMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-14-6-8-18(9-7-14)30(27,28)23-13-16-10-15-4-2-3-5-20(15)29-21-12-17(24(25)26)11-19(23)22(16)21/h2-12H,13H2,1H3.
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),3,5,7,9,13(17),14-heptaene?
12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaene has a molecular weight of 420.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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),3,5,7,9,13(17),14-heptaene is sourced from PubChem (CID 1044131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).