N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide

C20H23N3O7S — CID 108560172

IUPACN-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-12(24)21-14-2-4-16(5-3-14)31(29,30)23-8-6-15(7-9-23)22-20(28)13-10-17(25)19(27)18(26)11-13/h2-5,10-11,15,25-27H,6-9H2,1H3,(H,21,24)(H,22,28)
InChIKeyWBSWQOVXOVVSGJ-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.34
Rot. Bonds5

About N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide

N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide (PubChem CID 108560172) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide
PubChem CID108560172
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC NameN-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C20H23N3O7S/c1-12(24)21-14-2-4-16(5-3-14)31(29,30)23-8-6-15(7-9-23)22-20(28)13-10-17(25)19(27)18(26)11-13/h2-5,10-11,15,25-27H,6-9H2,1H3,(H,21,24)(H,22,28)
InChIKeyWBSWQOVXOVVSGJ-UHFFFAOYSA-N
XLogP1.34
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4-difluorobenzamide
CID 24614368
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-methylbenzamide
CID 108561834
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 154858329
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,4,5-trimethylfuran-3-carboxamide
CID 24614398
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-1-phenylpyrazole-4-carboxamide
CID 24611620
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 24614405
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 24611592
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108561718
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3,5-dihydroxybenzamide
CID 108562882

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide (CID 108560172) is N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1.
What is the InChIKey of N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is WBSWQOVXOVVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-12(24)21-14-2-4-16(5-3-14)31(29,30)23-8-6-15(7-9-23)22-20(28)13-10-17(25)19(27)18(26)11-13/h2-5,10-11,15,25-27H,6-9H2,1H3,(H,21,24)(H,22,28).
What are the key properties of N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide?
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 449.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108560172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).