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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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).