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

C20H26FNO4S — CID 90016504

IUPAC4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26FNO4S/c1-12-3-16(19(23)22-27(2,24)25)17(21)7-18(12)26-11-20-8-13-4-14(9-20)6-15(5-13)10-20/h3,7,13-15H,4-6,8-11H2,1-2H3,(H,22,23)
InChIKeyMVNWBCMXRNPKNQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.42
Rot. Bonds5

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

4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide (PubChem CID 90016504) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide
PubChem CID90016504
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Name4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26FNO4S/c1-12-3-16(19(23)22-27(2,24)25)17(21)7-18(12)26-11-20-8-13-4-14(9-20)6-15(5-13)10-20/h3,7,13-15H,4-6,8-11H2,1-2H3,(H,22,23)
InChIKeyMVNWBCMXRNPKNQ-UHFFFAOYSA-N
XLogP3.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide (CID 90016504) is 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide is Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The InChIKey is MVNWBCMXRNPKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4S/c1-12-3-16(19(23)22-27(2,24)25)17(21)7-18(12)26-11-20-8-13-4-14(9-20)6-15(5-13)10-20/h3,7,13-15H,4-6,8-11H2,1-2H3,(H,22,23).
What are the key properties of 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide has a molecular weight of 395.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-2-fluoro-5-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 90016504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).