ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate

C17H25NO6S — CID 35291596

IUPACethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(OC)c(OC)cc2C)CC1
InChIInChI=1S/C17H25NO6S/c1-5-24-17(19)13-6-8-18(9-7-13)25(20,21)16-11-15(23-4)14(22-3)10-12(16)2/h10-11,13H,5-9H2,1-4H3
InChIKeyKBFNGXAMIVXOEN-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.98
Rot. Bonds6

About ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 35291596) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID35291596
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Nameethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(OC)c(OC)cc2C)CC1
InChIInChI=1S/C17H25NO6S/c1-5-24-17(19)13-6-8-18(9-7-13)25(20,21)16-11-15(23-4)14(22-3)10-12(16)2/h10-11,13H,5-9H2,1-4H3
InChIKeyKBFNGXAMIVXOEN-UHFFFAOYSA-N
XLogP1.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 35291596) is ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(OC)c(OC)cc2C)CC1.
What is the InChIKey of ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KBFNGXAMIVXOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-5-24-17(19)13-6-8-18(9-7-13)25(20,21)16-11-15(23-4)14(22-3)10-12(16)2/h10-11,13H,5-9H2,1-4H3.
What are the key properties of ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 35291596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).