methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate

C20H23NO7S — CID 2569129

IUPACmethyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C20H23NO7S/c1-14-9-11-21(12-10-14)29(24,25)17-6-3-15(4-7-17)19(22)27-13-16-5-8-18(28-16)20(23)26-2/h3-8,14H,9-13H2,1-2H3
InChIKeyOMPZIOFQKYWTFH-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.84
Rot. Bonds6

About methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate (PubChem CID 2569129) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate
PubChem CID2569129
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Namemethyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C20H23NO7S/c1-14-9-11-21(12-10-14)29(24,25)17-6-3-15(4-7-17)19(22)27-13-16-5-8-18(28-16)20(23)26-2/h3-8,14H,9-13H2,1-2H3
InChIKeyOMPZIOFQKYWTFH-UHFFFAOYSA-N
XLogP2.84
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate (CID 2569129) is methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1.
What is the InChIKey of methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is OMPZIOFQKYWTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-14-9-11-21(12-10-14)29(24,25)17-6-3-15(4-7-17)19(22)27-13-16-5-8-18(28-16)20(23)26-2/h3-8,14H,9-13H2,1-2H3.
What are the key properties of methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 2569129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).