[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate

C14H13F2NO5S — CID 55730540

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2cc(F)cc(F)c2)o1
InChIInChI=1S/C14H13F2NO5S/c1-17(2)23(19,20)13-4-3-12(22-13)8-21-14(18)9-5-10(15)7-11(16)6-9/h3-7H,8H2,1-2H3
InChIKeyJVTXDSOJAVGSRR-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.17
Rot. Bonds5

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate (PubChem CID 55730540) has the molecular formula C14H13F2NO5S and a molecular weight of 345.32 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
PubChem CID55730540
Molecular FormulaC14H13F2NO5S
Molecular Weight345.32 g/mol
Exact Mass345.05
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2cc(F)cc(F)c2)o1
InChIInChI=1S/C14H13F2NO5S/c1-17(2)23(19,20)13-4-3-12(22-13)8-21-14(18)9-5-10(15)7-11(16)6-9/h3-7H,8H2,1-2H3
InChIKeyJVTXDSOJAVGSRR-UHFFFAOYSA-N
XLogP2.17
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 55733852
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(dimethylamino)benzoate
CID 55730706
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55730894
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(trifluoromethyl)benzoate
CID 55730864
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate
CID 55730566
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2,4-dimethoxybenzoate
CID 55730705
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 55730925
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 55733821
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 55730756
[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
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 55730273

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate (CID 55730540) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate is CN(C)S(=O)(=O)c1ccc(COC(=O)c2cc(F)cc(F)c2)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate?
The InChIKey is JVTXDSOJAVGSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO5S/c1-17(2)23(19,20)13-4-3-12(22-13)8-21-14(18)9-5-10(15)7-11(16)6-9/h3-7H,8H2,1-2H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate has a molecular weight of 345.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate is sourced from PubChem (CID 55730540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).