[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

C23H21FN2O6S — CID 29183951

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H21FN2O6S/c1-31-20-6-2-4-16(12-20)14-25-22(27)15-32-23(28)17-5-3-7-21(13-17)33(29,30)26-19-10-8-18(24)9-11-19/h2-13,26H,14-15H2,1H3,(H,25,27)
InChIKeyIDXWEEABCKDYFY-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.11
Rot. Bonds9

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 29183951) has the molecular formula C23H21FN2O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID29183951
Molecular FormulaC23H21FN2O6S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H21FN2O6S/c1-31-20-6-2-4-16(12-20)14-25-22(27)15-32-23(28)17-5-3-7-21(13-17)33(29,30)26-19-10-8-18(24)9-11-19/h2-13,26H,14-15H2,1H3,(H,25,27)
InChIKeyIDXWEEABCKDYFY-UHFFFAOYSA-N
XLogP3.11
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 42967832
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 34131828
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55398552
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 29183951) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is COc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is IDXWEEABCKDYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S/c1-31-20-6-2-4-16(12-20)14-25-22(27)15-32-23(28)17-5-3-7-21(13-17)33(29,30)26-19-10-8-18(24)9-11-19/h2-13,26H,14-15H2,1H3,(H,25,27).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 472.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 29183951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).