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

C12H9Br2NO5S — CID 62830234

IUPAC5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c(Br)o1
InChIInChI=1S/C12H9Br2NO5S/c13-8-3-1-2-7(4-8)6-15-21(18,19)10-5-9(12(16)17)20-11(10)14/h1-5,15H,6H2,(H,16,17)
InChIKeyQAXSDAJGTMHUCM-UHFFFAOYSA-N
MW439.08 g/mol
LogP2.98
Rot. Bonds5

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

5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid (PubChem CID 62830234) has the molecular formula C12H9Br2NO5S and a molecular weight of 439.08 g/mol. Its IUPAC name is 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
PubChem CID62830234
Molecular FormulaC12H9Br2NO5S
Molecular Weight439.08 g/mol
Exact Mass436.86
IUPAC Name5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c(Br)o1
InChIInChI=1S/C12H9Br2NO5S/c13-8-3-1-2-7(4-8)6-15-21(18,19)10-5-9(12(16)17)20-11(10)14/h1-5,15H,6H2,(H,16,17)
InChIKeyQAXSDAJGTMHUCM-UHFFFAOYSA-N
XLogP2.98
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.08
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804872
5-bromo-4-(thiophen-3-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 63247995
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
5-bromo-4-(cyclohexylmethylsulfamoyl)furan-2-carboxylic acid
CID 62803810
5-bromo-4-[[(2S)-2-hydroxypropyl]sulfamoyl]furan-2-carboxylic acid
CID 94608926
5-bromo-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]furan-2-carboxylic acid
CID 62803988
5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid
CID 106334960
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
5-bromo-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]furan-2-carboxylic acid
CID 106394932
5-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]furan-2-carboxylic acid
CID 106379599
N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604294

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid (CID 62830234) is 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c(Br)o1.
What is the InChIKey of 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid?
The InChIKey is QAXSDAJGTMHUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO5S/c13-8-3-1-2-7(4-8)6-15-21(18,19)10-5-9(12(16)17)20-11(10)14/h1-5,15H,6H2,(H,16,17).
What are the key properties of 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid?
5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid has a molecular weight of 439.08 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 62830234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).