9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione

C21H19N6O6S+ — CID 87613484

IUPAC9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione
SMILESCn1cnc(S(=O)(=O)C2C3C[N+]24C(=O)N(c2ccc([N+](=O)[O-])c5ccccc25)C(=O)C4CN3)c1
InChIInChI=1S/C21H19N6O6S/c1-24-9-18(23-11-24)34(32,33)20-14-10-27(20)17(8-22-14)19(28)25(21(27)29)15-6-7-16(26(30)31)13-5-3-2-4-12(13)15/h2-7,9,11,14,17,20,22H,8,10H2,1H3/q+1
InChIKeyFKGHEMGBZHEKAZ-UHFFFAOYSA-N
MW483.49 g/mol
LogP0.92
Rot. Bonds4

About 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione

9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione (PubChem CID 87613484) has the molecular formula C21H19N6O6S+ and a molecular weight of 483.49 g/mol. Its IUPAC name is 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione.

Molecular Properties

Compound Name9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione
PubChem CID87613484
Molecular FormulaC21H19N6O6S+
Molecular Weight483.49 g/mol
Exact Mass483.11
IUPAC Name9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione
SMILESCn1cnc(S(=O)(=O)C2C3C[N+]24C(=O)N(c2ccc([N+](=O)[O-])c5ccccc25)C(=O)C4CN3)c1
InChIInChI=1S/C21H19N6O6S/c1-24-9-18(23-11-24)34(32,33)20-14-10-27(20)17(8-22-14)19(28)25(21(27)29)15-6-7-16(26(30)31)13-5-3-2-4-12(13)15/h2-7,9,11,14,17,20,22H,8,10H2,1H3/q+1
InChIKeyFKGHEMGBZHEKAZ-UHFFFAOYSA-N
XLogP0.92
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione?
The IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione (CID 87613484) is 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione.
What is the SMILES notation for 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione?
The canonical SMILES for 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione is Cn1cnc(S(=O)(=O)C2C3C[N+]24C(=O)N(c2ccc([N+](=O)[O-])c5ccccc25)C(=O)C4CN3)c1.
What is the InChIKey of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione?
The InChIKey is FKGHEMGBZHEKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N6O6S/c1-24-9-18(23-11-24)34(32,33)20-14-10-27(20)17(8-22-14)19(28)25(21(27)29)15-6-7-16(26(30)31)13-5-3-2-4-12(13)15/h2-7,9,11,14,17,20,22H,8,10H2,1H3/q+1.
What are the key properties of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione?
9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione has a molecular weight of 483.49 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione is sourced from PubChem (CID 87613484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).