[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

C22H25FN2O7S — CID 55398552

IUPAC[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C22H25FN2O7S/c1-14(2)11-19(22(28)31-3)24-20(26)13-32-21(27)15-5-4-6-18(12-15)33(29,30)25-17-9-7-16(23)8-10-17/h4-10,12,14,19,25H,11,13H2,1-3H3,(H,24,26)
InChIKeyJMSDCPSVJYJCHQ-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.49
Rot. Bonds10

About [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 55398552) has the molecular formula C22H25FN2O7S and a molecular weight of 480.51 g/mol. Its IUPAC name is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID55398552
Molecular FormulaC22H25FN2O7S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C22H25FN2O7S/c1-14(2)11-19(22(28)31-3)24-20(26)13-32-21(27)15-5-4-6-18(12-15)33(29,30)25-17-9-7-16(23)8-10-17/h4-10,12,14,19,25H,11,13H2,1-3H3,(H,24,26)
InChIKeyJMSDCPSVJYJCHQ-UHFFFAOYSA-N
XLogP2.49
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 42967832
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
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[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55524851
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 29183951
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
(2-oxo-2-piperidin-1-ylethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623659
3-[(4-fluorophenyl)sulfamoyl]-N-(1-methoxypropan-2-yl)benzamide
CID 46663760
[2-(N-ethylanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 55398552) is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is JMSDCPSVJYJCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O7S/c1-14(2)11-19(22(28)31-3)24-20(26)13-32-21(27)15-5-4-6-18(12-15)33(29,30)25-17-9-7-16(23)8-10-17/h4-10,12,14,19,25H,11,13H2,1-3H3,(H,24,26).
What are the key properties of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 480.51 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55398552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).