4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one

C20H24N4O5S — CID 10938947

IUPAC4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCc2cccc(n2)CCCCCN1
InChIInChI=1S/C20H24N4O5S/c25-20-15-23(30(28,29)19-11-4-3-10-18(19)24(26)27)14-12-17-9-6-8-16(22-17)7-2-1-5-13-21-20/h3-4,6,8-11H,1-2,5,7,12-15H2,(H,21,25)
InChIKeyVMDXPSYNLVROKI-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.07
Rot. Bonds3

About 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one

4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one (PubChem CID 10938947) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one.

Molecular Properties

Compound Name4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one
PubChem CID10938947
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCc2cccc(n2)CCCCCN1
InChIInChI=1S/C20H24N4O5S/c25-20-15-23(30(28,29)19-11-4-3-10-18(19)24(26)27)14-12-17-9-6-8-16(22-17)7-2-1-5-13-21-20/h3-4,6,8-11H,1-2,5,7,12-15H2,(H,21,25)
InChIKeyVMDXPSYNLVROKI-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one?
The IUPAC name of 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one (CID 10938947) is 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one.
What is the SMILES notation for 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one?
The canonical SMILES for 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one is O=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCc2cccc(n2)CCCCCN1.
What is the InChIKey of 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one?
The InChIKey is VMDXPSYNLVROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c25-20-15-23(30(28,29)19-11-4-3-10-18(19)24(26)27)14-12-17-9-6-8-16(22-17)7-2-1-5-13-21-20/h3-4,6,8-11H,1-2,5,7,12-15H2,(H,21,25).
What are the key properties of 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one?
4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one has a molecular weight of 432.50 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)sulfonyl-4,7,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-6-one is sourced from PubChem (CID 10938947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).