4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid

C16H16N2O5S — CID 87608037

IUPAC4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid
SMILESCN(C)c1ccc(C(=O)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-18(2)13-7-3-11(4-8-13)15(19)16(20)17-12-5-9-14(10-6-12)24(21,22)23/h3-10H,1-2H3,(H,17,20)(H,21,22,23)
InChIKeyANRJBOHJYUJTPM-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.82
Rot. Bonds5

About 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid

4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid (PubChem CID 87608037) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid
PubChem CID87608037
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid
SMILESCN(C)c1ccc(C(=O)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-18(2)13-7-3-11(4-8-13)15(19)16(20)17-12-5-9-14(10-6-12)24(21,22)23/h3-10H,1-2H3,(H,17,20)(H,21,22,23)
InChIKeyANRJBOHJYUJTPM-UHFFFAOYSA-N
XLogP1.82
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid 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

4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
N-[4-(dimethylamino)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 110756571
4-acetamidobenzenesulfonic acid chloride
CID 53446633
N-(4-acetamidophenyl)-4-(dimethylamino)benzamide
CID 669679
(E)-N-[4-(dimethylamino)phenyl]-2-methylbut-2-enamide
CID 134939833
CID 69397190
CID 69397190
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
CID 174843507
N'-(4-aminobenzoyl)-N-[4-(dimethylamino)phenyl]oxamide
CID 108527902
Sodium 4-sulfophenylurea
CID 87590877

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid (CID 87608037) is 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid is CN(C)c1ccc(C(=O)C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid?
The InChIKey is ANRJBOHJYUJTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-18(2)13-7-3-11(4-8-13)15(19)16(20)17-12-5-9-14(10-6-12)24(21,22)23/h3-10H,1-2H3,(H,17,20)(H,21,22,23).
What are the key properties of 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid?
4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid has a molecular weight of 348.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(dimethylamino)phenyl]-2-oxoacetyl]amino]benzenesulfonic acid is sourced from PubChem (CID 87608037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).