[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

C24H24N2O6S — CID 46812224

IUPAC[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C24H24N2O6S/c1-15-13-18(14-22(16(15)2)33(25,29)30)24(28)31-17(3)23(27)26-19-9-11-21(12-10-19)32-20-7-5-4-6-8-20/h4-14,17H,1-3H3,(H,26,27)(H2,25,29,30)
InChIKeyGDJUNSYYZWNZGZ-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.93
Rot. Bonds7

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 46812224) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID46812224
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C24H24N2O6S/c1-15-13-18(14-22(16(15)2)33(25,29)30)24(28)31-17(3)23(27)26-19-9-11-21(12-10-19)32-20-7-5-4-6-8-20/h4-14,17H,1-3H3,(H,26,27)(H2,25,29,30)
InChIKeyGDJUNSYYZWNZGZ-UHFFFAOYSA-N
XLogP3.93
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 42978874
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55423707
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568521
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (CID 46812224) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is GDJUNSYYZWNZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-15-13-18(14-22(16(15)2)33(25,29)30)24(28)31-17(3)23(27)26-19-9-11-21(12-10-19)32-20-7-5-4-6-8-20/h4-14,17H,1-3H3,(H,26,27)(H2,25,29,30).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 468.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 46812224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).