methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate

C14H22N2O5S — CID 120778972

IUPACmethyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c(C)o1
InChIInChI=1S/C14H22N2O5S/c1-9-11(7-10(21-9)13(17)20-4)22(18,19)16-6-5-12(15)14(2,3)8-16/h7,12H,5-6,8,15H2,1-4H3
InChIKeyHUZYXDRCNGJAJC-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.12
Rot. Bonds3

About methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate

methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate (PubChem CID 120778972) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
PubChem CID120778972
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c(C)o1
InChIInChI=1S/C14H22N2O5S/c1-9-11(7-10(21-9)13(17)20-4)22(18,19)16-6-5-12(15)14(2,3)8-16/h7,12H,5-6,8,15H2,1-4H3
InChIKeyHUZYXDRCNGJAJC-UHFFFAOYSA-N
XLogP1.12
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate (CID 120778972) is methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c(C)o1.
What is the InChIKey of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate?
The InChIKey is HUZYXDRCNGJAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-9-11(7-10(21-9)13(17)20-4)22(18,19)16-6-5-12(15)14(2,3)8-16/h7,12H,5-6,8,15H2,1-4H3.
What are the key properties of methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate?
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 120778972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).