4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid

C24H31NO7S — CID 71510419

IUPAC4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(S(=O)(=O)O)cc2)c(OC)c1
InChIInChI=1S/C24H31NO7S/c1-15-9-16(2)14-25(13-15)23(27)12-20(17-5-7-19(8-6-17)33(28,29)30)24-21(26)10-18(31-3)11-22(24)32-4/h5-8,10-11,15-16,20,26H,9,12-14H2,1-4H3,(H,28,29,30)
InChIKeyKWBTWWOTZFJDSQ-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.68
Rot. Bonds7

About 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid

4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid (PubChem CID 71510419) has the molecular formula C24H31NO7S and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
PubChem CID71510419
Molecular FormulaC24H31NO7S
Molecular Weight477.58 g/mol
Exact Mass477.18
IUPAC Name4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(S(=O)(=O)O)cc2)c(OC)c1
InChIInChI=1S/C24H31NO7S/c1-15-9-16(2)14-25(13-15)23(27)12-20(17-5-7-19(8-6-17)33(28,29)30)24-21(26)10-18(31-3)11-22(24)32-4/h5-8,10-11,15-16,20,26H,9,12-14H2,1-4H3,(H,28,29,30)
InChIKeyKWBTWWOTZFJDSQ-UHFFFAOYSA-N
XLogP3.68
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzamide
CID 71510421
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 53390269
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 71540858
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
CID 122691603
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]propan-1-one
CID 53390076
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
CID 146383489
3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 89475269
3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 71509570
3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 16746340
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 122691611
tris(carbon dioxide);1-(2,6-dimethylmorpholin-4-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one;1-(3,4-dimethylpiperazin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one;1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one
CID 159063260
4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
CID 71510549

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid?
The IUPAC name of 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid (CID 71510419) is 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid is COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(S(=O)(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid?
The InChIKey is KWBTWWOTZFJDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7S/c1-15-9-16(2)14-25(13-15)23(27)12-20(17-5-7-19(8-6-17)33(28,29)30)24-21(26)10-18(31-3)11-22(24)32-4/h5-8,10-11,15-16,20,26H,9,12-14H2,1-4H3,(H,28,29,30).
What are the key properties of 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid?
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid has a molecular weight of 477.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid is sourced from PubChem (CID 71510419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).