4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H15ClFNO4S — CID 18559634

IUPAC4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(c3cc(Cl)ccc3O1)C(S(=O)(=O)c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C18H15ClFNO4S/c1-18-9-14(13-8-10(19)2-7-15(13)25-18)16(17(22)21-18)26(23,24)12-5-3-11(20)4-6-12/h2-8,14,16H,9H2,1H3,(H,21,22)
InChIKeyIUCCHSHHSBXDKF-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.03
Rot. Bonds2

About 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 18559634) has the molecular formula C18H15ClFNO4S and a molecular weight of 395.84 g/mol. Its IUPAC name is 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID18559634
Molecular FormulaC18H15ClFNO4S
Molecular Weight395.84 g/mol
Exact Mass395.04
IUPAC Name4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(c3cc(Cl)ccc3O1)C(S(=O)(=O)c1ccc(F)cc1)C(=O)N2
InChIInChI=1S/C18H15ClFNO4S/c1-18-9-14(13-8-10(19)2-7-15(13)25-18)16(17(22)21-18)26(23,24)12-5-3-11(20)4-6-12/h2-8,14,16H,9H2,1H3,(H,21,22)
InChIKeyIUCCHSHHSBXDKF-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 18559634) is 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(c3cc(Cl)ccc3O1)C(S(=O)(=O)c1ccc(F)cc1)C(=O)N2.
What is the InChIKey of 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is IUCCHSHHSBXDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4S/c1-18-9-14(13-8-10(19)2-7-15(13)25-18)16(17(22)21-18)26(23,24)12-5-3-11(20)4-6-12/h2-8,14,16H,9H2,1H3,(H,21,22).
What are the key properties of 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 395.84 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 18559634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).