methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate

C25H26N2O5S — CID 1357188

IUPACmethyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-18(2)19-13-15-20(16-14-19)27(33(30,31)21-9-5-4-6-10-21)17-24(28)26-23-12-8-7-11-22(23)25(29)32-3/h4-16,18H,17H2,1-3H3,(H,26,28)
InChIKeyWGJJXMWNXMAOLN-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.43
Rot. Bonds8

About methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate

methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate (PubChem CID 1357188) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate
PubChem CID1357188
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Namemethyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-18(2)19-13-15-20(16-14-19)27(33(30,31)21-9-5-4-6-10-21)17-24(28)26-23-12-8-7-11-22(23)25(29)32-3/h4-16,18H,17H2,1-3H3,(H,26,28)
InChIKeyWGJJXMWNXMAOLN-UHFFFAOYSA-N
XLogP4.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 982937
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 982939
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126033185
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30172009
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145187
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 43901876
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
CID 126331204
methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
CID 21371799
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
N-(2-ethoxyphenyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 1372189
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-2-methylbenzoate
CID 126329816

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate (CID 1357188) is methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate?
The InChIKey is WGJJXMWNXMAOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-18(2)19-13-15-20(16-14-19)27(33(30,31)21-9-5-4-6-10-21)17-24(28)26-23-12-8-7-11-22(23)25(29)32-3/h4-16,18H,17H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate?
methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate has a molecular weight of 466.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate is sourced from PubChem (CID 1357188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).