10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C17H17FN2O3S — CID 110670791

IUPAC10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C17H17FN2O3S/c1-12-11-13(18)5-6-16(12)24(21,22)20-8-7-19-9-10-23-15-4-2-3-14(20)17(15)19/h2-6,11H,7-10H2,1H3
InChIKeyDJHQOKVPFHGMPP-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.54
Rot. Bonds2

About 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 110670791) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID110670791
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN2CCOc3cccc1c32
InChIInChI=1S/C17H17FN2O3S/c1-12-11-13(18)5-6-16(12)24(21,22)20-8-7-19-9-10-23-15-4-2-3-14(20)17(15)19/h2-6,11H,7-10H2,1H3
InChIKeyDJHQOKVPFHGMPP-UHFFFAOYSA-N
XLogP2.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 110670791) is 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is Cc1cc(F)ccc1S(=O)(=O)N1CCN2CCOc3cccc1c32.
What is the InChIKey of 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is DJHQOKVPFHGMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-12-11-13(18)5-6-16(12)24(21,22)20-8-7-19-9-10-23-15-4-2-3-14(20)17(15)19/h2-6,11H,7-10H2,1H3.
What are the key properties of 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 348.40 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 110670791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).