[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C17H22FN3O6S — CID 8600738

IUPAC[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C17H22FN3O6S/c1-20(2)28(25,26)12-6-7-14(18)13(8-12)17(24)27-10-16(23)21(3)9-15(22)19-11-4-5-11/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,22)
InChIKeyKIGOFVDRRBLFIS-UHFFFAOYSA-N
MW415.44 g/mol
LogP-0.03
Rot. Bonds8

About [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 8600738) has the molecular formula C17H22FN3O6S and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID8600738
Molecular FormulaC17H22FN3O6S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C17H22FN3O6S/c1-20(2)28(25,26)12-6-7-14(18)13(8-12)17(24)27-10-16(23)21(3)9-15(22)19-11-4-5-11/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,22)
InChIKeyKIGOFVDRRBLFIS-UHFFFAOYSA-N
XLogP-0.03
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

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Related Compounds

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9416010
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 11920040
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624976
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976445
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976449
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9417725
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976443

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 8600738) is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(CC(=O)NC1CC1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F.
What is the InChIKey of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is KIGOFVDRRBLFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O6S/c1-20(2)28(25,26)12-6-7-14(18)13(8-12)17(24)27-10-16(23)21(3)9-15(22)19-11-4-5-11/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,22).
What are the key properties of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 415.44 g/mol, XLogP of -0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 8600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).