4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide

C21H28FNO4S — CID 90016420

IUPAC4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28FNO4S/c1-3-16-7-17(20(24)23-28(2,25)26)18(22)8-19(16)27-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,23,24)
InChIKeyLXPRCKGYRITYCI-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.67
Rot. Bonds6

About 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide

4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 90016420) has the molecular formula C21H28FNO4S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID90016420
Molecular FormulaC21H28FNO4S
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28FNO4S/c1-3-16-7-17(20(24)23-28(2,25)26)18(22)8-19(16)27-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,23,24)
InChIKeyLXPRCKGYRITYCI-UHFFFAOYSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide (CID 90016420) is 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide is CCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is LXPRCKGYRITYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4S/c1-3-16-7-17(20(24)23-28(2,25)26)18(22)8-19(16)27-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,23,24).
What are the key properties of 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide?
4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 409.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-ethyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 90016420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).