8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C14H15FN2O5S — CID 163408003

IUPAC8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2C(CCCC2S(=O)(=O)c2cccc(F)c2)C(=O)N1O
InChIInChI=1S/C14H15FN2O5S/c15-8-3-1-4-9(7-8)23(21,22)11-6-2-5-10-12(11)16-14(19)17(20)13(10)18/h1,3-4,7,10-12,20H,2,5-6H2,(H,16,19)
InChIKeyKUKKSLGMVPWIFF-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.08
Rot. Bonds2

About 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 163408003) has the molecular formula C14H15FN2O5S and a molecular weight of 342.35 g/mol. Its IUPAC name is 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID163408003
Molecular FormulaC14H15FN2O5S
Molecular Weight342.35 g/mol
Exact Mass342.07
IUPAC Name8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2C(CCCC2S(=O)(=O)c2cccc(F)c2)C(=O)N1O
InChIInChI=1S/C14H15FN2O5S/c15-8-3-1-4-9(7-8)23(21,22)11-6-2-5-10-12(11)16-14(19)17(20)13(10)18/h1,3-4,7,10-12,20H,2,5-6H2,(H,16,19)
InChIKeyKUKKSLGMVPWIFF-UHFFFAOYSA-N
XLogP1.08
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 163408003) is 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2C(CCCC2S(=O)(=O)c2cccc(F)c2)C(=O)N1O.
What is the InChIKey of 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is KUKKSLGMVPWIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5S/c15-8-3-1-4-9(7-8)23(21,22)11-6-2-5-10-12(11)16-14(19)17(20)13(10)18/h1,3-4,7,10-12,20H,2,5-6H2,(H,16,19).
What are the key properties of 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 342.35 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)sulfonyl-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 163408003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).