methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate

C20H33NO5S — CID 2809991

IUPACmethyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H33NO5S/c1-15-18(20(22)25-3)19(16(2)26-15)27(23,24)21-17-13-11-9-7-5-4-6-8-10-12-14-17/h17,21H,4-14H2,1-3H3
InChIKeyQVBSNPMNNYAXHT-UHFFFAOYSA-N
MW399.55 g/mol
LogP4.63
Rot. Bonds4

About methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate

methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate (PubChem CID 2809991) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
PubChem CID2809991
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Namemethyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H33NO5S/c1-15-18(20(22)25-3)19(16(2)26-15)27(23,24)21-17-13-11-9-7-5-4-6-8-10-12-14-17/h17,21H,4-14H2,1-3H3
InChIKeyQVBSNPMNNYAXHT-UHFFFAOYSA-N
XLogP4.63
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate (CID 2809991) is methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The InChIKey is QVBSNPMNNYAXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-15-18(20(22)25-3)19(16(2)26-15)27(23,24)21-17-13-11-9-7-5-4-6-8-10-12-14-17/h17,21H,4-14H2,1-3H3.
What are the key properties of methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate has a molecular weight of 399.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2809991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).