4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid

C21H16Cl2N2O5S — CID 1267410

IUPAC4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid
SMILESO=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16Cl2N2O5S/c22-18-11-10-16(12-19(18)23)25(31(29,30)17-4-2-1-3-5-17)13-20(26)24-15-8-6-14(7-9-15)21(27)28/h1-12H,13H2,(H,24,26)(H,27,28)
InChIKeyLXYPEVKBSIEINB-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.53
Rot. Bonds7

About 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid

4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid (PubChem CID 1267410) has the molecular formula C21H16Cl2N2O5S and a molecular weight of 479.34 g/mol. Its IUPAC name is 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid
PubChem CID1267410
Molecular FormulaC21H16Cl2N2O5S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC Name4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid
SMILESO=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16Cl2N2O5S/c22-18-11-10-16(12-19(18)23)25(31(29,30)17-4-2-1-3-5-17)13-20(26)24-15-8-6-14(7-9-15)21(27)28/h1-12H,13H2,(H,24,26)(H,27,28)
InChIKeyLXYPEVKBSIEINB-UHFFFAOYSA-N
XLogP4.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509500
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(3,4-dichlorophenyl)acetamide
CID 126267956
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 126131340
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43882327
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-bromophenyl)acetamide
CID 30170255
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1337068
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30170238
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126034145
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzamide
CID 126032099
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-3-chloroanilino]acetamide
CID 1315963
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-phenylacetamide
CID 1475349
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid (CID 1267410) is 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid is O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid?
The InChIKey is LXYPEVKBSIEINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S/c22-18-11-10-16(12-19(18)23)25(31(29,30)17-4-2-1-3-5-17)13-20(26)24-15-8-6-14(7-9-15)21(27)28/h1-12H,13H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid?
4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid has a molecular weight of 479.34 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid is sourced from PubChem (CID 1267410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).