8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline

C16H18N4O4S — CID 120711745

IUPAC8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)c2ncccc12
InChIInChI=1S/C16H18N4O4S/c21-20(22)14-5-6-15(16-13(14)2-1-8-17-16)25(23,24)19-9-7-11-3-4-12(10-19)18-11/h1-2,5-6,8,11-12,18H,3-4,7,9-10H2
InChIKeyOXCDRJLKTLRSMC-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.66
Rot. Bonds3

About 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline

8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline (PubChem CID 120711745) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline.

Molecular Properties

Compound Name8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline
PubChem CID120711745
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)c2ncccc12
InChIInChI=1S/C16H18N4O4S/c21-20(22)14-5-6-15(16-13(14)2-1-8-17-16)25(23,24)19-9-7-11-3-4-12(10-19)18-11/h1-2,5-6,8,11-12,18H,3-4,7,9-10H2
InChIKeyOXCDRJLKTLRSMC-UHFFFAOYSA-N
XLogP1.66
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.66
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 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline?
The IUPAC name of 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline (CID 120711745) is 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline.
What is the SMILES notation for 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline?
The canonical SMILES for 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)c2ncccc12.
What is the InChIKey of 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline?
The InChIKey is OXCDRJLKTLRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-20(22)14-5-6-15(16-13(14)2-1-8-17-16)25(23,24)19-9-7-11-3-4-12(10-19)18-11/h1-2,5-6,8,11-12,18H,3-4,7,9-10H2.
What are the key properties of 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline?
8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline has a molecular weight of 362.41 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-5-nitroquinoline is sourced from PubChem (CID 120711745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).