2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid

C23H22N2O5S — CID 51343247

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid
SMILESCCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22N2O5S/c1-2-17-10-6-9-15-21(17)25(31(29,30)18-11-4-3-5-12-18)16-22(26)24-20-14-8-7-13-19(20)23(27)28/h3-15H,2,16H2,1H3,(H,24,26)(H,27,28)
InChIKeyHHWBWNXCHYPVOK-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.78
Rot. Bonds8

About 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid (PubChem CID 51343247) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid
PubChem CID51343247
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid
SMILESCCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22N2O5S/c1-2-17-10-6-9-15-21(17)25(31(29,30)18-11-4-3-5-12-18)16-22(26)24-20-14-8-7-13-19(20)23(27)28/h3-15H,2,16H2,1H3,(H,24,26)(H,27,28)
InChIKeyHHWBWNXCHYPVOK-UHFFFAOYSA-N
XLogP3.78
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-(2-methylphenyl)acetamide
CID 4052421
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-ethylphenyl)acetamide
CID 1095217
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(2-ethylphenyl)acetamide
CID 1098076
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]amino]benzamide
CID 126029637
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317744
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-(4-ethoxyphenyl)acetamide
CID 2273103
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2194413
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(2,6-diethylphenyl)acetamide
CID 26565897
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2,6-diethylphenyl)acetamide
CID 126120612
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126035444

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid (CID 51343247) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid is CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid?
The InChIKey is HHWBWNXCHYPVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-2-17-10-6-9-15-21(17)25(31(29,30)18-11-4-3-5-12-18)16-22(26)24-20-14-8-7-13-19(20)23(27)28/h3-15H,2,16H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]benzoic acid is sourced from PubChem (CID 51343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).