[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

C20H23FN2O5S — CID 2584155

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H23FN2O5S/c1-3-16(4-2)22-19(24)13-28-20(25)14-6-5-7-18(12-14)29(26,27)23-17-10-8-15(21)9-11-17/h5-12,16,23H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyPILSPVGKNAHHFC-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.09
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 2584155) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID2584155
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H23FN2O5S/c1-3-16(4-2)22-19(24)13-28-20(25)14-6-5-7-18(12-14)29(26,27)23-17-10-8-15(21)9-11-17/h5-12,16,23H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyPILSPVGKNAHHFC-UHFFFAOYSA-N
XLogP3.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55398552
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 42967832
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55524851
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-(N-ethylanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623656
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 29183951
(2-oxo-2-piperidin-1-ylethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623659
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2631595
[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 34131828

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 2584155) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is CCC(CC)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is PILSPVGKNAHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-3-16(4-2)22-19(24)13-28-20(25)14-6-5-7-18(12-14)29(26,27)23-17-10-8-15(21)9-11-17/h5-12,16,23H,3-4,13H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2584155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).