3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene

C20H26N4O4S — CID 10862666

IUPAC3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNCCCCCCc2cccc(n2)C1
InChIInChI=1S/C20H26N4O4S/c25-24(26)19-11-4-5-12-20(19)29(27,28)23-15-14-21-13-6-2-1-3-8-17-9-7-10-18(16-23)22-17/h4-5,7,9-12,21H,1-3,6,8,13-16H2
InChIKeyWYHXSODBVOUFMN-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.89
Rot. Bonds3

About 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene

3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene (PubChem CID 10862666) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
PubChem CID10862666
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNCCCCCCc2cccc(n2)C1
InChIInChI=1S/C20H26N4O4S/c25-24(26)19-11-4-5-12-20(19)29(27,28)23-15-14-21-13-6-2-1-3-8-17-9-7-10-18(16-23)22-17/h4-5,7,9-12,21H,1-3,6,8,13-16H2
InChIKeyWYHXSODBVOUFMN-UHFFFAOYSA-N
XLogP2.89
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
The IUPAC name of 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene (CID 10862666) is 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene.
What is the SMILES notation for 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
The canonical SMILES for 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNCCCCCCc2cccc(n2)C1.
What is the InChIKey of 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
The InChIKey is WYHXSODBVOUFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c25-24(26)19-11-4-5-12-20(19)29(27,28)23-15-14-21-13-6-2-1-3-8-17-9-7-10-18(16-23)22-17/h4-5,7,9-12,21H,1-3,6,8,13-16H2.
What are the key properties of 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene has a molecular weight of 418.52 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene is sourced from PubChem (CID 10862666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).