[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate

C16H19NO7S2 — CID 55730894

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)o1
InChIInChI=1S/C16H19NO7S2/c1-17(2)26(21,22)15-9-8-14(24-15)10-23-16(18)13-6-4-12(5-7-13)11-25(3,19)20/h4-9H,10-11H2,1-3H3
InChIKeyQKQGXKHSUPQLDM-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.43
Rot. Bonds7

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 55730894) has the molecular formula C16H19NO7S2 and a molecular weight of 401.46 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate
PubChem CID55730894
Molecular FormulaC16H19NO7S2
Molecular Weight401.46 g/mol
Exact Mass401.06
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)o1
InChIInChI=1S/C16H19NO7S2/c1-17(2)26(21,22)15-9-8-14(24-15)10-23-16(18)13-6-4-12(5-7-13)11-25(3,19)20/h4-9H,10-11H2,1-3H3
InChIKeyQKQGXKHSUPQLDM-UHFFFAOYSA-N
XLogP1.43
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
CID 55730540
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(dimethylamino)benzoate
CID 55730706
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 55733821
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
CID 55730432
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 55730623
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate
CID 31801590
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 55733852
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 55730756
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(trifluoromethyl)benzoate
CID 55730864
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-phenoxybenzoate
CID 55730810
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 55730900

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate (CID 55730894) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate is CN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is QKQGXKHSUPQLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7S2/c1-17(2)26(21,22)15-9-8-14(24-15)10-23-16(18)13-6-4-12(5-7-13)11-25(3,19)20/h4-9H,10-11H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 401.46 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 55730894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).