4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C18H22FNO4S — CID 123723079

IUPAC4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CC3CCC2C3)cc1F
InChIInChI=1S/C18H22FNO4S/c1-25(22,23)20-18(21)14-8-13(11-4-5-11)17(9-15(14)19)24-16-7-10-2-3-12(16)6-10/h8-12,16H,2-7H2,1H3,(H,20,21)
InChIKeyZBFIUOVVLMZHME-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.96
Rot. Bonds5

About 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 123723079) has the molecular formula C18H22FNO4S and a molecular weight of 367.44 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID123723079
Molecular FormulaC18H22FNO4S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CC3CCC2C3)cc1F
InChIInChI=1S/C18H22FNO4S/c1-25(22,23)20-18(21)14-8-13(11-4-5-11)17(9-15(14)19)24-16-7-10-2-3-12(16)6-10/h8-12,16H,2-7H2,1H3,(H,20,21)
InChIKeyZBFIUOVVLMZHME-UHFFFAOYSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 123723079) is 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CC3CCC2C3)cc1F.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is ZBFIUOVVLMZHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4S/c1-25(22,23)20-18(21)14-8-13(11-4-5-11)17(9-15(14)19)24-16-7-10-2-3-12(16)6-10/h8-12,16H,2-7H2,1H3,(H,20,21).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 367.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 123723079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).