5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid

C10H10BrNO5S — CID 113477046

IUPAC5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid
SMILESC#CCC(C)NS(=O)(=O)c1cc(C(=O)O)oc1Br
InChIInChI=1S/C10H10BrNO5S/c1-3-4-6(2)12-18(15,16)8-5-7(10(13)14)17-9(8)11/h1,5-6,12H,4H2,2H3,(H,13,14)
InChIKeyPDDALJSMDOYQBT-UHFFFAOYSA-N
MW336.16 g/mol
LogP1.43
Rot. Bonds5

About 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid

5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid (PubChem CID 113477046) has the molecular formula C10H10BrNO5S and a molecular weight of 336.16 g/mol. Its IUPAC name is 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid
PubChem CID113477046
Molecular FormulaC10H10BrNO5S
Molecular Weight336.16 g/mol
Exact Mass334.95
IUPAC Name5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid
SMILESC#CCC(C)NS(=O)(=O)c1cc(C(=O)O)oc1Br
InChIInChI=1S/C10H10BrNO5S/c1-3-4-6(2)12-18(15,16)8-5-7(10(13)14)17-9(8)11/h1,5-6,12H,4H2,2H3,(H,13,14)
InChIKeyPDDALJSMDOYQBT-UHFFFAOYSA-N
XLogP1.43
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(5-methylhexan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 62828655
5-bromo-4-(4-methoxybutan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 64604213
5-bromo-4-(1-ethoxypropan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 62829182
5-bromo-4-(3-ethylpentan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 63843662
5-bromo-4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]furan-2-carboxylic acid
CID 79253717
5-bromo-4-(1-thiophen-2-ylpropan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 62830912
5-bromo-4-[[(2S)-2-hydroxypropyl]sulfamoyl]furan-2-carboxylic acid
CID 94608926
5-bromo-4-(2-methylpropoxysulfamoyl)furan-2-carboxylic acid
CID 82707522
5-bromo-4-[[1-(4-tert-butylphenyl)-2-methylpropyl]sulfamoyl]furan-2-carboxylic acid
CID 166392198
4-(4-hydroxybutan-2-ylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 83177359
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
CID 105115703
5-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]furan-2-carboxylic acid
CID 62829523

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid (CID 113477046) is 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid is C#CCC(C)NS(=O)(=O)c1cc(C(=O)O)oc1Br.
What is the InChIKey of 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid?
The InChIKey is PDDALJSMDOYQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5S/c1-3-4-6(2)12-18(15,16)8-5-7(10(13)14)17-9(8)11/h1,5-6,12H,4H2,2H3,(H,13,14).
What are the key properties of 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid?
5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid has a molecular weight of 336.16 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(pent-4-yn-2-ylsulfamoyl)furan-2-carboxylic acid is sourced from PubChem (CID 113477046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).