2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid

C21H16Cl2N2O5S — CID 46880353

IUPAC2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(CNS(=O)(=O)c1ccccc1C(=O)O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N2O5S/c22-17-10-7-14(11-18(17)23)13-5-8-15(9-6-13)25-20(26)12-24-31(29,30)19-4-2-1-3-16(19)21(27)28/h1-11,24H,12H2,(H,25,26)(H,27,28)
InChIKeyDETCJXKUURQYRY-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.28
Rot. Bonds7

About 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid

2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid (PubChem CID 46880353) has the molecular formula C21H16Cl2N2O5S and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid
PubChem CID46880353
Molecular FormulaC21H16Cl2N2O5S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC Name2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(CNS(=O)(=O)c1ccccc1C(=O)O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N2O5S/c22-17-10-7-14(11-18(17)23)13-5-8-15(9-6-13)25-20(26)12-24-31(29,30)19-4-2-1-3-16(19)21(27)28/h1-11,24H,12H2,(H,25,26)(H,27,28)
InChIKeyDETCJXKUURQYRY-UHFFFAOYSA-N
XLogP4.28
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide
CID 146660774
methyl 2-[(2-anilino-2-oxoethyl)sulfamoyl]benzoate
CID 12857942
N-(4-chlorophenyl)-2-[(2-methylphenyl)sulfonylamino]acetamide
CID 112997960
N-(3,4-dichlorophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 113001221
5-[(2-anilinoacetyl)amino]-2-chlorobenzoic acid
CID 60861944
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-N-phenylacetamide
CID 110304512
N-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]acetamide
CID 127031219
N-(3-chloro-4-methoxyphenyl)-2-[(2-chlorophenyl)sulfonylamino]acetamide
CID 112998391
N-(4-acetamidophenyl)-2-[(4-chloro-3-methylphenyl)sulfonylamino]acetamide
CID 112999779
N-(3,4-dichlorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 34735877
2-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]benzamide
CID 9411490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid (CID 46880353) is 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid is O=C(CNS(=O)(=O)c1ccccc1C(=O)O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid?
The InChIKey is DETCJXKUURQYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S/c22-17-10-7-14(11-18(17)23)13-5-8-15(9-6-13)25-20(26)12-24-31(29,30)19-4-2-1-3-16(19)21(27)28/h1-11,24H,12H2,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid?
2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid has a molecular weight of 479.34 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3,4-dichlorophenyl)anilino]-2-oxoethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 46880353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).