[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C25H24F2N2O5S — CID 2346627

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C25H24F2N2O5S/c1-25(2,3)17-6-10-18(11-7-17)28-23(30)15-34-24(31)16-4-8-19(9-5-16)29-35(32,33)20-12-13-21(26)22(27)14-20/h4-14,29H,15H2,1-3H3,(H,28,30)
InChIKeyAYLNRNDXURGEQF-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.86
Rot. Bonds7

About [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2346627) has the molecular formula C25H24F2N2O5S and a molecular weight of 502.54 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2346627
Molecular FormulaC25H24F2N2O5S
Molecular Weight502.54 g/mol
Exact Mass502.14
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C25H24F2N2O5S/c1-25(2,3)17-6-10-18(11-7-17)28-23(30)15-34-24(31)16-4-8-19(9-5-16)29-35(32,33)20-12-13-21(26)22(27)14-20/h4-14,29H,15H2,1-3H3,(H,28,30)
InChIKeyAYLNRNDXURGEQF-UHFFFAOYSA-N
XLogP4.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1006879
Methyl 4-({2-[(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1289514
Ethyl 4-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)benzoate
CID 1303909
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
2-[(2-Fluorophenyl)amino]-2-oxoethyl 4-(acetylamino)benzoate
CID 2116832
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
Methyl 4-[(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)amino]benzoate
CID 2242819
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052
[2-(2,3-Dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338163
[2-(Methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2434868
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2481484
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2538579

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2346627) is [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is AYLNRNDXURGEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O5S/c1-25(2,3)17-6-10-18(11-7-17)28-23(30)15-34-24(31)16-4-8-19(9-5-16)29-35(32,33)20-12-13-21(26)22(27)14-20/h4-14,29H,15H2,1-3H3,(H,28,30).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 502.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2346627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).