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

C13H18N2O6S — CID 108564444

IUPACN-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C13H18N2O6S/c1-22(20,21)14-9-2-4-15(5-3-9)13(19)8-6-10(16)12(18)11(17)7-8/h6-7,9,14,16-18H,2-5H2,1H3
InChIKeySGHYNFCOVZHCFO-UHFFFAOYSA-N
MW330.36 g/mol
LogP-0.04
Rot. Bonds3

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

N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide (PubChem CID 108564444) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide
PubChem CID108564444
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC NameN-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C13H18N2O6S/c1-22(20,21)14-9-2-4-15(5-3-9)13(19)8-6-10(16)12(18)11(17)7-8/h6-7,9,14,16-18H,2-5H2,1H3
InChIKeySGHYNFCOVZHCFO-UHFFFAOYSA-N
XLogP-0.04
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-0.04
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-(3,5-dihydroxybenzoyl)piperidin-4-yl]methanesulfonamide
CID 108567177
4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564412
N-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
CID 63212360
N-[1-[4-(2-hydroxyphenyl)benzoyl]piperidin-4-yl]methanesulfonamide
CID 118767374
N-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]methanesulfonamide
CID 91829899
N-[1-[6-(4-hydroxyphenyl)naphthalene-2-carbonyl]piperidin-4-yl]methanesulfonamide
CID 172672030
N-[1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methanesulfonamide
CID 118768764
N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 108549958
N-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 112723098
N-[1-(3,5-dibromobenzoyl)piperidin-3-yl]methanesulfonamide
CID 103907786
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461
ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate
CID 108564420

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide (CID 108564444) is N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide?
The InChIKey is SGHYNFCOVZHCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-22(20,21)14-9-2-4-15(5-3-9)13(19)8-6-10(16)12(18)11(17)7-8/h6-7,9,14,16-18H,2-5H2,1H3.
What are the key properties of N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide?
N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide has a molecular weight of 330.36 g/mol, XLogP of -0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 108564444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).