4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide

C21H28ClFN2O4S — CID 86702885

IUPAC4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C21H28ClFN2O4S/c1-25(2)30(27,28)24-20(26)16-8-17(22)19(9-18(16)23)29-4-3-21-10-13-5-14(11-21)7-15(6-13)12-21/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26)
InChIKeyLRGBHCWHUWTGDQ-UHFFFAOYSA-N
MW458.98 g/mol
LogP4.00
Rot. Bonds7

About 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide

4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide (PubChem CID 86702885) has the molecular formula C21H28ClFN2O4S and a molecular weight of 458.98 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide
PubChem CID86702885
Molecular FormulaC21H28ClFN2O4S
Molecular Weight458.98 g/mol
Exact Mass458.14
IUPAC Name4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C21H28ClFN2O4S/c1-25(2)30(27,28)24-20(26)16-8-17(22)19(9-18(16)23)29-4-3-21-10-13-5-14(11-21)7-15(6-13)12-21/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26)
InChIKeyLRGBHCWHUWTGDQ-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide?
The IUPAC name of 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide (CID 86702885) is 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide.
What is the SMILES notation for 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide?
The canonical SMILES for 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide is CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide?
The InChIKey is LRGBHCWHUWTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O4S/c1-25(2)30(27,28)24-20(26)16-8-17(22)19(9-18(16)23)29-4-3-21-10-13-5-14(11-21)7-15(6-13)12-21/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26).
What are the key properties of 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide?
4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide has a molecular weight of 458.98 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)ethoxy]-5-chloro-N-(dimethylsulfamoyl)-2-fluorobenzamide is sourced from PubChem (CID 86702885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).