[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate

C14H12ClF2NO5S — CID 55733852

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2cc(F)c(F)cc2Cl)o1
InChIInChI=1S/C14H12ClF2NO5S/c1-18(2)24(20,21)13-4-3-8(23-13)7-22-14(19)9-5-11(16)12(17)6-10(9)15/h3-6H,7H2,1-2H3
InChIKeyJFRRBVCISMQWGQ-UHFFFAOYSA-N
MW379.77 g/mol
LogP2.82
Rot. Bonds5

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate (PubChem CID 55733852) has the molecular formula C14H12ClF2NO5S and a molecular weight of 379.77 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate
PubChem CID55733852
Molecular FormulaC14H12ClF2NO5S
Molecular Weight379.77 g/mol
Exact Mass379.01
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2cc(F)c(F)cc2Cl)o1
InChIInChI=1S/C14H12ClF2NO5S/c1-18(2)24(20,21)13-4-3-8(23-13)7-22-14(19)9-5-11(16)12(17)6-10(9)15/h3-6H,7H2,1-2H3
InChIKeyJFRRBVCISMQWGQ-UHFFFAOYSA-N
XLogP2.82
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
CID 55730540
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(trifluoromethyl)benzoate
CID 55730864
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2,4-dimethoxybenzoate
CID 55730705
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-phenoxybenzoate
CID 55730810
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(dimethylamino)benzoate
CID 55730706
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(ethylsulfamoyl)-2-methylbenzoate
CID 55730896
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55730450
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55730894
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
CID 55730432
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 55730273
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 55730900
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528295

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate (CID 55733852) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate is CN(C)S(=O)(=O)c1ccc(COC(=O)c2cc(F)c(F)cc2Cl)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is JFRRBVCISMQWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO5S/c1-18(2)24(20,21)13-4-3-8(23-13)7-22-14(19)9-5-11(16)12(17)6-10(9)15/h3-6H,7H2,1-2H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 379.77 g/mol, XLogP of 2.82, 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 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 55733852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).