3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide

C19H23FN2O5S2 — CID 110215757

IUPAC3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C19H23FN2O5S2/c20-15-7-5-14(6-8-15)17-12-19(27-21-17)18-4-2-1-3-10-22(18)29(25,26)16-9-11-28(23,24)13-16/h5-8,12,16,18H,1-4,9-11,13H2
InChIKeyHYUVTUBBICEMDR-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.91
Rot. Bonds4

About 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide (PubChem CID 110215757) has the molecular formula C19H23FN2O5S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide
PubChem CID110215757
Molecular FormulaC19H23FN2O5S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C19H23FN2O5S2/c20-15-7-5-14(6-8-15)17-12-19(27-21-17)18-4-2-1-3-10-22(18)29(25,26)16-9-11-28(23,24)13-16/h5-8,12,16,18H,1-4,9-11,13H2
InChIKeyHYUVTUBBICEMDR-UHFFFAOYSA-N
XLogP2.91
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide?
The IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide (CID 110215757) is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide?
The canonical SMILES for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide?
The InChIKey is HYUVTUBBICEMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S2/c20-15-7-5-14(6-8-15)17-12-19(27-21-17)18-4-2-1-3-10-22(18)29(25,26)16-9-11-28(23,24)13-16/h5-8,12,16,18H,1-4,9-11,13H2.
What are the key properties of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide?
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide has a molecular weight of 442.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]azepan-1-yl]sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 110215757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).