(5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C21H25NO7S — CID 24686803

IUPAC(5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1
InChIInChI=1S/C21H25NO7S/c1-14-4-6-18(12-15(14)2)30(25,26)22-10-8-16(9-11-22)20(23)28-13-17-5-7-19(29-17)21(24)27-3/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyFVLIJWVNDLWSCN-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.83
Rot. Bonds6

About (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

(5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24686803) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24686803
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name(5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1
InChIInChI=1S/C21H25NO7S/c1-14-4-6-18(12-15(14)2)30(25,26)22-10-8-16(9-11-22)20(23)28-13-17-5-7-19(29-17)21(24)27-3/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyFVLIJWVNDLWSCN-UHFFFAOYSA-N
XLogP2.83
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24686803) is (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1.
What is the InChIKey of (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FVLIJWVNDLWSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-14-4-6-18(12-15(14)2)30(25,26)22-10-8-16(9-11-22)20(23)28-13-17-5-7-19(29-17)21(24)27-3/h4-7,12,16H,8-11,13H2,1-3H3.
What are the key properties of (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
(5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24686803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).