methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate

C13H18N2O5S — CID 120721777

IUPACmethyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2=CCNCC2)c(C)o1
InChIInChI=1S/C13H18N2O5S/c1-9-12(7-11(20-9)13(16)19-2)21(17,18)15-8-10-3-5-14-6-4-10/h3,7,14-15H,4-6,8H2,1-2H3
InChIKeyDQLDCKQSAZTSBL-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.57
Rot. Bonds5

About methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate

methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate (PubChem CID 120721777) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate
PubChem CID120721777
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2=CCNCC2)c(C)o1
InChIInChI=1S/C13H18N2O5S/c1-9-12(7-11(20-9)13(16)19-2)21(17,18)15-8-10-3-5-14-6-4-10/h3,7,14-15H,4-6,8H2,1-2H3
InChIKeyDQLDCKQSAZTSBL-UHFFFAOYSA-N
XLogP0.57
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate?
The IUPAC name of methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate (CID 120721777) is methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCC2=CCNCC2)c(C)o1.
What is the InChIKey of methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate?
The InChIKey is DQLDCKQSAZTSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-12(7-11(20-9)13(16)19-2)21(17,18)15-8-10-3-5-14-6-4-10/h3,7,14-15H,4-6,8H2,1-2H3.
What are the key properties of methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate?
methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate is sourced from PubChem (CID 120721777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).