[2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate

C23H27N3O7S — CID 55304230

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C23H27N3O7S/c1-4-26(5-2)34(31,32)20-11-9-17(10-12-20)23(30)24-14-22(29)33-15-21(28)25-19-8-6-7-18(13-19)16(3)27/h6-13H,4-5,14-15H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyOTVMELWBMVBQBZ-UHFFFAOYSA-N
MW489.55 g/mol
LogP1.83
Rot. Bonds11

About [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate

[2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate (PubChem CID 55304230) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
PubChem CID55304230
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C23H27N3O7S/c1-4-26(5-2)34(31,32)20-11-9-17(10-12-20)23(30)24-14-22(29)33-15-21(28)25-19-8-6-7-18(13-19)16(3)27/h6-13H,4-5,14-15H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyOTVMELWBMVBQBZ-UHFFFAOYSA-N
XLogP1.83
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate (CID 55304230) is [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate?
The InChIKey is OTVMELWBMVBQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-4-26(5-2)34(31,32)20-11-9-17(10-12-20)23(30)24-14-22(29)33-15-21(28)25-19-8-6-7-18(13-19)16(3)27/h6-13H,4-5,14-15H2,1-3H3,(H,24,30)(H,25,28).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate?
[2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate has a molecular weight of 489.55 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate is sourced from PubChem (CID 55304230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).