3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one

C20H24N4O5S — CID 10961014

IUPAC3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CCCCCCN1
InChIInChI=1S/C20H24N4O5S/c25-20-15-23(30(28,29)19-12-5-4-11-18(19)24(26)27)14-17-10-7-9-16(22-17)8-3-1-2-6-13-21-20/h4-5,7,9-12H,1-3,6,8,13-15H2,(H,21,25)
InChIKeyHYWXISYXAIUIQR-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.41
Rot. Bonds3

About 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one

3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one (PubChem CID 10961014) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one
PubChem CID10961014
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CCCCCCN1
InChIInChI=1S/C20H24N4O5S/c25-20-15-23(30(28,29)19-12-5-4-11-18(19)24(26)27)14-17-10-7-9-16(22-17)8-3-1-2-6-13-21-20/h4-5,7,9-12H,1-3,6,8,13-15H2,(H,21,25)
InChIKeyHYWXISYXAIUIQR-UHFFFAOYSA-N
XLogP2.41
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.41
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-trien-5-one?
The IUPAC name of 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one (CID 10961014) is 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one.
What is the SMILES notation for 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one?
The canonical SMILES for 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one is O=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CCCCCCN1.
What is the InChIKey of 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one?
The InChIKey is HYWXISYXAIUIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c25-20-15-23(30(28,29)19-12-5-4-11-18(19)24(26)27)14-17-10-7-9-16(22-17)8-3-1-2-6-13-21-20/h4-5,7,9-12H,1-3,6,8,13-15H2,(H,21,25).
What are the key properties of 3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one?
3-(2-nitrophenyl)sulfonyl-3,6,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one has a molecular weight of 432.50 g/mol, XLogP of 2.41, 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-trien-5-one is sourced from PubChem (CID 10961014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).