12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene

C25H20N2O5S — CID 1267376

IUPAC12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
SMILESC=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20N2O5S/c1-3-5-17-6-4-7-18-12-19-15-26(33(30,31)21-10-8-16(2)9-11-21)22-13-20(27(28)29)14-23(24(19)22)32-25(17)18/h3-4,6-14H,1,5,15H2,2H3
InChIKeyWIWBXNOYVQZJEN-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.49
Rot. Bonds5

About 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene

12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-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 1267376) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-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 Name12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
PubChem CID1267376
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
SMILESC=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20N2O5S/c1-3-5-17-6-4-7-18-12-19-15-26(33(30,31)21-10-8-16(2)9-11-21)22-13-20(27(28)29)14-23(24(19)22)32-25(17)18/h3-4,6-14H,1,5,15H2,2H3
InChIKeyWIWBXNOYVQZJEN-UHFFFAOYSA-N
XLogP5.49
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Related Compounds

2,8-dimethyl-5-{[4-(4-nitrophenoxy)phenyl]sulfonyl}-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 3916547
1-(4-Methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole
CID 66758075
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
(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
(4aS,9bR)-2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 1259949
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
1-(4-Butoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 3469733
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 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-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 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene (CID 1267376) is 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-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 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-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 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene is C=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)CN3S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-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 WIWBXNOYVQZJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-3-5-17-6-4-7-18-12-19-15-26(33(30,31)21-10-8-16(2)9-11-21)22-13-20(27(28)29)14-23(24(19)22)32-25(17)18/h3-4,6-14H,1,5,15H2,2H3.
What are the key properties of 12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
12-(4-methylphenyl)sulfonyl-15-nitro-4-prop-2-enyl-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 460.51 g/mol, XLogP of 5.49, 5 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-4-prop-2-enyl-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 1267376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).