methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate

C12H18N2O6S — CID 13090075

IUPACmethyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1cc(C(=O)OC)oc1C
InChIInChI=1S/C12H18N2O6S/c1-4-5-6-13-12(16)14-21(17,18)10-7-9(11(15)19-3)20-8(10)2/h7H,4-6H2,1-3H3,(H2,13,14,16)
InChIKeyYRXHFYBUSDMAMP-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.16
Rot. Bonds6

About methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate

methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate (PubChem CID 13090075) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate
PubChem CID13090075
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Namemethyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate
SMILESCCCCNC(=O)NS(=O)(=O)c1cc(C(=O)OC)oc1C
InChIInChI=1S/C12H18N2O6S/c1-4-5-6-13-12(16)14-21(17,18)10-7-9(11(15)19-3)20-8(10)2/h7H,4-6H2,1-3H3,(H2,13,14,16)
InChIKeyYRXHFYBUSDMAMP-UHFFFAOYSA-N
XLogP1.16
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate (CID 13090075) is methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate is CCCCNC(=O)NS(=O)(=O)c1cc(C(=O)OC)oc1C.
What is the InChIKey of methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate?
The InChIKey is YRXHFYBUSDMAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-4-5-6-13-12(16)14-21(17,18)10-7-9(11(15)19-3)20-8(10)2/h7H,4-6H2,1-3H3,(H2,13,14,16).
What are the key properties of methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate?
methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylcarbamoylsulfamoyl)-5-methylfuran-2-carboxylate is sourced from PubChem (CID 13090075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).