4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide

C23H30F3NO4S — CID 123438827

IUPAC4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2(F)F)c(OCCCC2CC3CCCC(C2)C3)cc1F
InChIInChI=1S/C23H30F3NO4S/c1-32(29,30)27-22(28)18-11-17(19-13-23(19,25)26)21(12-20(18)24)31-7-3-6-16-9-14-4-2-5-15(8-14)10-16/h11-12,14-16,19H,2-10,13H2,1H3,(H,27,28)
InChIKeyDRGUZDJLMQJJPB-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.01
Rot. Bonds8

About 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide

4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 123438827) has the molecular formula C23H30F3NO4S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
PubChem CID123438827
Molecular FormulaC23H30F3NO4S
Molecular Weight473.56 g/mol
Exact Mass473.18
IUPAC Name4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2(F)F)c(OCCCC2CC3CCCC(C2)C3)cc1F
InChIInChI=1S/C23H30F3NO4S/c1-32(29,30)27-22(28)18-11-17(19-13-23(19,25)26)21(12-20(18)24)31-7-3-6-16-9-14-4-2-5-15(8-14)10-16/h11-12,14-16,19H,2-10,13H2,1H3,(H,27,28)
InChIKeyDRGUZDJLMQJJPB-UHFFFAOYSA-N
XLogP5.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide (CID 123438827) is 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2(F)F)c(OCCCC2CC3CCCC(C2)C3)cc1F.
What is the InChIKey of 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is DRGUZDJLMQJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO4S/c1-32(29,30)27-22(28)18-11-17(19-13-23(19,25)26)21(12-20(18)24)31-7-3-6-16-9-14-4-2-5-15(8-14)10-16/h11-12,14-16,19H,2-10,13H2,1H3,(H,27,28).
What are the key properties of 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide?
4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 473.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 123438827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).