13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene

C22H16N2O4S — CID 101443949

IUPAC13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
SMILESCc1ccc2c3c(cc4ccccc42)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c13
InChIInChI=1S/C22H16N2O4S/c1-14-6-11-20-19-5-3-2-4-15(19)12-16-13-23(22(14)21(16)20)29(27,28)18-9-7-17(8-10-18)24(25)26/h2-12H,13H2,1H3
InChIKeyCSFTWJRIDGZADB-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.92
Rot. Bonds3

About 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene

13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene (PubChem CID 101443949) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene.

Molecular Properties

Compound Name13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
PubChem CID101443949
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
SMILESCc1ccc2c3c(cc4ccccc42)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c13
InChIInChI=1S/C22H16N2O4S/c1-14-6-11-20-19-5-3-2-4-15(19)12-16-13-23(22(14)21(16)20)29(27,28)18-9-7-17(8-10-18)24(25)26/h2-12H,13H2,1H3
InChIKeyCSFTWJRIDGZADB-UHFFFAOYSA-N
XLogP4.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
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Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
The IUPAC name of 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene (CID 101443949) is 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene.
What is the SMILES notation for 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
The canonical SMILES for 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene is Cc1ccc2c3c(cc4ccccc42)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c13.
What is the InChIKey of 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
The InChIKey is CSFTWJRIDGZADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-14-6-11-20-19-5-3-2-4-15(19)12-16-13-23(22(14)21(16)20)29(27,28)18-9-7-17(8-10-18)24(25)26/h2-12H,13H2,1H3.
What are the key properties of 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene has a molecular weight of 404.45 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene is sourced from PubChem (CID 101443949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).