5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid

C12H9ClFNO5S — CID 62539404

IUPAC5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C12H9ClFNO5S/c13-8-5-7(1-2-9(8)14)6-15-21(18,19)11-4-3-10(20-11)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyZYOCOFMMUBHXTD-UHFFFAOYSA-N
MW333.72 g/mol
LogP2.25
Rot. Bonds5

About 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid

5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid (PubChem CID 62539404) has the molecular formula C12H9ClFNO5S and a molecular weight of 333.72 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid
PubChem CID62539404
Molecular FormulaC12H9ClFNO5S
Molecular Weight333.72 g/mol
Exact Mass332.99
IUPAC Name5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C12H9ClFNO5S/c13-8-5-7(1-2-9(8)14)6-15-21(18,19)11-4-3-10(20-11)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyZYOCOFMMUBHXTD-UHFFFAOYSA-N
XLogP2.25
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chlorophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 43361993
5-[(5-bromo-2-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 61298881
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
3-[(3-chloro-4-fluorophenyl)methylsulfamoyl]propanoic acid
CID 62538911
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779
5-(2,2,2-trifluoroethylsulfamoyl)furan-2-carboxylic acid
CID 29077583
5-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylfuran-3-sulfonamide
CID 106055528
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322498
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
CID 63943575

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid (CID 62539404) is 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid?
The InChIKey is ZYOCOFMMUBHXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO5S/c13-8-5-7(1-2-9(8)14)6-15-21(18,19)11-4-3-10(20-11)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid?
5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid has a molecular weight of 333.72 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 62539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).