[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C18H25FN2O5S — CID 7976303

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)CC1
InChIInChI=1S/C18H25FN2O5S/c1-12-4-6-13(7-5-12)20-17(22)11-26-18(23)15-10-14(8-9-16(15)19)27(24,25)21(2)3/h8-10,12-13H,4-7,11H2,1-3H3,(H,20,22)
InChIKeyYIHJSMDBUOZVGG-UHFFFAOYSA-N
MW400.47 g/mol
LogP1.93
Rot. Bonds6

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976303) has the molecular formula C18H25FN2O5S and a molecular weight of 400.47 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976303
Molecular FormulaC18H25FN2O5S
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)CC1
InChIInChI=1S/C18H25FN2O5S/c1-12-4-6-13(7-5-12)20-17(22)11-26-18(23)15-10-14(8-9-16(15)19)27(24,25)21(2)3/h8-10,12-13H,4-7,11H2,1-3H3,(H,20,22)
InChIKeyYIHJSMDBUOZVGG-UHFFFAOYSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600738
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 11920040
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976445
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976449
[2-(cyclopropylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902029
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970985
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976443
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976455
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500066

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976303) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is CC1CCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is YIHJSMDBUOZVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5S/c1-12-4-6-13(7-5-12)20-17(22)11-26-18(23)15-10-14(8-9-16(15)19)27(24,25)21(2)3/h8-10,12-13H,4-7,11H2,1-3H3,(H,20,22).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 400.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).