5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid

C20H24N2O4S — CID 2804709

IUPAC5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CC(C)CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C1
InChIInChI=1S/C20H24N2O4S/c1-14-10-15(2)13-22(12-14)19-9-8-16(11-18(19)20(23)24)21-27(25,26)17-6-4-3-5-7-17/h3-9,11,14-15,21H,10,12-13H2,1-2H3,(H,23,24)
InChIKeyXCDSCWAYQOCMPY-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.67
Rot. Bonds5

About 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid

5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid (PubChem CID 2804709) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid
PubChem CID2804709
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid
SMILESCC1CC(C)CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C1
InChIInChI=1S/C20H24N2O4S/c1-14-10-15(2)13-22(12-14)19-9-8-16(11-18(19)20(23)24)21-27(25,26)17-6-4-3-5-7-17/h3-9,11,14-15,21H,10,12-13H2,1-2H3,(H,23,24)
InChIKeyXCDSCWAYQOCMPY-UHFFFAOYSA-N
XLogP3.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
5-(Piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
CID 2565885
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
Anthranilic Acid Sulfonamide, 13f
CID 11576158
Anthranilic Acid Sulfonamide, 10e
CID 11577513
Anthranilic Acid Sulfonamide, 10ao
CID 11583139
Anthranilic Acid Sulfonamide, 10x
CID 11676623
Anthranilic Acid Sulfonamide, 13a
CID 11684506
Besunide
CID 37386
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
5-(Dimethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
CID 2512653

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid (CID 2804709) is 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid is CC1CC(C)CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C1.
What is the InChIKey of 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid?
The InChIKey is XCDSCWAYQOCMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14-10-15(2)13-22(12-14)19-9-8-16(11-18(19)20(23)24)21-27(25,26)17-6-4-3-5-7-17/h3-9,11,14-15,21H,10,12-13H2,1-2H3,(H,23,24).
What are the key properties of 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid?
5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid has a molecular weight of 388.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-(3,5-dimethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 2804709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).