[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C17H20FN3O5S — CID 7976455

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NC2(C#N)CCCC2)c1
InChIInChI=1S/C17H20FN3O5S/c1-21(2)27(24,25)12-5-6-14(18)13(9-12)16(23)26-10-15(22)20-17(11-19)7-3-4-8-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,22)
InChIKeyBXBNVDOITCPREB-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.19
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976455) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976455
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NC2(C#N)CCCC2)c1
InChIInChI=1S/C17H20FN3O5S/c1-21(2)27(24,25)12-5-6-14(18)13(9-12)16(23)26-10-15(22)20-17(11-19)7-3-4-8-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,22)
InChIKeyBXBNVDOITCPREB-UHFFFAOYSA-N
XLogP1.19
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844423
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620571
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
[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-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976449
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 11920040
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976445
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9111333
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976455) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NC2(C#N)CCCC2)c1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is BXBNVDOITCPREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-21(2)27(24,25)12-5-6-14(18)13(9-12)16(23)26-10-15(22)20-17(11-19)7-3-4-8-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,22).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 397.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).