4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide

C20H28ClFN2O4S — CID 130457847

IUPAC4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)NC(=O)c1cc(Cl)c(OCCCC2CC3CCCC(C2)C3)cc1F
InChIInChI=1S/C20H28ClFN2O4S/c1-23-29(26,27)24-20(25)16-11-17(21)19(12-18(16)22)28-7-3-6-15-9-13-4-2-5-14(8-13)10-15/h11-15,23H,2-10H2,1H3,(H,24,25)
InChIKeySNASXEUMJMOQFP-UHFFFAOYSA-N
MW446.97 g/mol
LogP4.05
Rot. Bonds8

About 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide

4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide (PubChem CID 130457847) has the molecular formula C20H28ClFN2O4S and a molecular weight of 446.97 g/mol. Its IUPAC name is 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide
PubChem CID130457847
Molecular FormulaC20H28ClFN2O4S
Molecular Weight446.97 g/mol
Exact Mass446.14
IUPAC Name4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)NC(=O)c1cc(Cl)c(OCCCC2CC3CCCC(C2)C3)cc1F
InChIInChI=1S/C20H28ClFN2O4S/c1-23-29(26,27)24-20(25)16-11-17(21)19(12-18(16)22)28-7-3-6-15-9-13-4-2-5-14(8-13)10-15/h11-15,23H,2-10H2,1H3,(H,24,25)
InChIKeySNASXEUMJMOQFP-UHFFFAOYSA-N
XLogP4.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.97
LogP ≤ 54.05
H-Bond Donors ≤ 52
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-chloro-2-fluoro-N-(methylsulfamoyl)benzamide?
The IUPAC name of 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide (CID 130457847) is 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide.
What is the SMILES notation for 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide?
The canonical SMILES for 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide is CNS(=O)(=O)NC(=O)c1cc(Cl)c(OCCCC2CC3CCCC(C2)C3)cc1F.
What is the InChIKey of 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide?
The InChIKey is SNASXEUMJMOQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O4S/c1-23-29(26,27)24-20(25)16-11-17(21)19(12-18(16)22)28-7-3-6-15-9-13-4-2-5-14(8-13)10-15/h11-15,23H,2-10H2,1H3,(H,24,25).
What are the key properties of 4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide?
4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-chloro-2-fluoro-N-(methylsulfamoyl)benzamide has a molecular weight of 446.97 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 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-chloro-2-fluoro-N-(methylsulfamoyl)benzamide is sourced from PubChem (CID 130457847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).