4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid

C13H12BrNO5S — CID 62804872

IUPAC4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H12BrNO5S/c1-8-12(6-11(20-8)13(16)17)21(18,19)15-7-9-3-2-4-10(14)5-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyCYDJPJBTTLMFEF-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.53
Rot. Bonds5

About 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid

4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62804872) has the molecular formula C13H12BrNO5S and a molecular weight of 374.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
PubChem CID62804872
Molecular FormulaC13H12BrNO5S
Molecular Weight374.21 g/mol
Exact Mass372.96
IUPAC Name4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H12BrNO5S/c1-8-12(6-11(20-8)13(16)17)21(18,19)15-7-9-3-2-4-10(14)5-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyCYDJPJBTTLMFEF-UHFFFAOYSA-N
XLogP2.53
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62830234
5-methyl-4-[(4-methylphenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62803246
4-[(2-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805041
5-methyl-4-(pyridin-4-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804132
5-methyl-4-(thiophen-2-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62803440
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
4-[(4-chloro-2-pyridinyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 139003545
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
4-[(4-bromophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62803058
5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid
CID 62804483
4-[(2-bromo-3-chlorophenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 103477725
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid (CID 62804872) is 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1S(=O)(=O)NCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is CYDJPJBTTLMFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5S/c1-8-12(6-11(20-8)13(16)17)21(18,19)15-7-9-3-2-4-10(14)5-9/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid?
4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 374.21 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62804872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).