3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid

C11H9BrN2O5S — CID 108872785

IUPAC3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)O)c1)Nc1ccc(Br)o1
InChIInChI=1S/C11H9BrN2O5S/c12-9-4-5-10(19-9)14-11(15)13-7-2-1-3-8(6-7)20(16,17)18/h1-6H,(H2,13,14,15)(H,16,17,18)
InChIKeyIHFFLLAULVEVAU-UHFFFAOYSA-N
MW361.17 g/mol
LogP2.93
Rot. Bonds3

About 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid

3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid (PubChem CID 108872785) has the molecular formula C11H9BrN2O5S and a molecular weight of 361.17 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid
PubChem CID108872785
Molecular FormulaC11H9BrN2O5S
Molecular Weight361.17 g/mol
Exact Mass359.94
IUPAC Name3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)O)c1)Nc1ccc(Br)o1
InChIInChI=1S/C11H9BrN2O5S/c12-9-4-5-10(19-9)14-11(15)13-7-2-1-3-8(6-7)20(16,17)18/h1-6H,(H2,13,14,15)(H,16,17,18)
InChIKeyIHFFLLAULVEVAU-UHFFFAOYSA-N
XLogP2.93
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
3-(furan-2-ylcarbamoylamino)benzenesulfonic acid
CID 108868322
N-[4-[(5-bromofuran-2-yl)carbamoylamino]phenyl]acetamide
CID 108872783
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906804
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
5-bromo-N-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 47175858
1-(5-bromofuran-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 108872890
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid
CID 108912372
CID 87937963
CID 87937963
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314384

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid?
The IUPAC name of 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid (CID 108872785) is 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid is O=C(Nc1cccc(S(=O)(=O)O)c1)Nc1ccc(Br)o1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid?
The InChIKey is IHFFLLAULVEVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O5S/c12-9-4-5-10(19-9)14-11(15)13-7-2-1-3-8(6-7)20(16,17)18/h1-6H,(H2,13,14,15)(H,16,17,18).
What are the key properties of 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid?
3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid has a molecular weight of 361.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108872785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).