8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C23H17FN4O6S — CID 10228536

IUPAC8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3S(=O)(=O)c3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C23H17FN4O6S/c24-13-5-7-15(8-6-13)35(33,34)25-12-14-11-20(25)21-22(29)27(23(30)26(14)21)18-9-10-19(28(31)32)17-4-2-1-3-16(17)18/h1-10,14,20-21H,11-12H2
InChIKeySCCDIFPFFSGHPC-UHFFFAOYSA-N
MW496.48 g/mol
LogP2.87
Rot. Bonds4

About 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10228536) has the molecular formula C23H17FN4O6S and a molecular weight of 496.48 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10228536
Molecular FormulaC23H17FN4O6S
Molecular Weight496.48 g/mol
Exact Mass496.09
IUPAC Name8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3S(=O)(=O)c3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C23H17FN4O6S/c24-13-5-7-15(8-6-13)35(33,34)25-12-14-11-20(25)21-22(29)27(23(30)26(14)21)18-9-10-19(28(31)32)17-4-2-1-3-16(17)18/h1-10,14,20-21H,11-12H2
InChIKeySCCDIFPFFSGHPC-UHFFFAOYSA-N
XLogP2.87
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10228536) is 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(CN3S(=O)(=O)c3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SCCDIFPFFSGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O6S/c24-13-5-7-15(8-6-13)35(33,34)25-12-14-11-20(25)21-22(29)27(23(30)26(14)21)18-9-10-19(28(31)32)17-4-2-1-3-16(17)18/h1-10,14,20-21H,11-12H2.
What are the key properties of 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 496.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10228536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).