3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid

C17H20N2O4S — CID 110627132

IUPAC3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid
SMILESCN(C)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H20N2O4S/c1-19(2)15-8-6-13(7-9-15)10-11-18-24(22,23)16-5-3-4-14(12-16)17(20)21/h3-9,12,18H,10-11H2,1-2H3,(H,20,21)
InChIKeyITJNPSPSASROTD-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.97
Rot. Bonds7

About 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid

3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid (PubChem CID 110627132) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid
PubChem CID110627132
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid
SMILESCN(C)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H20N2O4S/c1-19(2)15-8-6-13(7-9-15)10-11-18-24(22,23)16-5-3-4-14(12-16)17(20)21/h3-9,12,18H,10-11H2,1-2H3,(H,20,21)
InChIKeyITJNPSPSASROTD-UHFFFAOYSA-N
XLogP1.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(propylsulfamoyl)benzoic acid
CID 2442822
3-(benzylsulfamoyl)-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 37270914
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259
N-[2-[4-(dimethylamino)phenyl]ethyl]-4-phenylbenzenesulfonamide
CID 16890478
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
3-(hydrazinecarbonyl)-N-(2-phenylethyl)benzenesulfonamide
CID 100656698
3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid
CID 174164600
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
N-tert-butyl-3-[2-(4-fluorophenyl)ethylsulfamoyl]benzamide
CID 109064999
3-[2-(dimethylamino)ethylsulfamoyl]-N-[4-(dimethylamino)phenyl]benzamide
CID 109064040
3-acetyl-N-[2-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 110787294
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid (CID 110627132) is 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid is CN(C)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid?
The InChIKey is ITJNPSPSASROTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-19(2)15-8-6-13(7-9-15)10-11-18-24(22,23)16-5-3-4-14(12-16)17(20)21/h3-9,12,18H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid?
3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid has a molecular weight of 348.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)phenyl]ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 110627132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).