4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide

C19H22N2O6S — CID 108564412

IUPAC4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C19H22N2O6S/c1-12-2-4-15(5-3-12)28(26,27)20-14-6-8-21(9-7-14)19(25)13-10-16(22)18(24)17(23)11-13/h2-5,10-11,14,20,22-24H,6-9H2,1H3
InChIKeyANDQIXNPUMUOIU-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.69
Rot. Bonds4

About 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide

4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 108564412) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
PubChem CID108564412
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C19H22N2O6S/c1-12-2-4-15(5-3-12)28(26,27)20-14-6-8-21(9-7-14)19(25)13-10-16(22)18(24)17(23)11-13/h2-5,10-11,14,20,22-24H,6-9H2,1H3
InChIKeyANDQIXNPUMUOIU-UHFFFAOYSA-N
XLogP1.69
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide
CID 108564444
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-methylbenzenesulfonamide
CID 17497600
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461
4-fluoro-N-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 34342091
4-chloro-N-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 127219140
4-methyl-N-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 94091179
3,4-dimethyl-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563684
4-[(4-methylphenyl)sulfonylamino]-N-phenylpiperidine-1-carboxamide
CID 46380328
N-[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]sulfamoyl]phenyl]acetamide
CID 108563915
N-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823683
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
4-tert-butyl-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564360

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide (CID 108564412) is 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is ANDQIXNPUMUOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-12-2-4-15(5-3-12)28(26,27)20-14-6-8-21(9-7-14)19(25)13-10-16(22)18(24)17(23)11-13/h2-5,10-11,14,20,22-24H,6-9H2,1H3.
What are the key properties of 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide?
4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 406.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 108564412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).