5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid

C12H18BrNO5S — CID 62830573

IUPAC5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid
SMILESCC(N(C)S(=O)(=O)c1cc(C(=O)O)oc1Br)C(C)(C)C
InChIInChI=1S/C12H18BrNO5S/c1-7(12(2,3)4)14(5)20(17,18)9-6-8(11(15)16)19-10(9)13/h6-7H,1-5H3,(H,15,16)
InChIKeyZISYKEBTAGEHIW-UHFFFAOYSA-N
MW368.25 g/mol
LogP2.80
Rot. Bonds4

About 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid

5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid (PubChem CID 62830573) has the molecular formula C12H18BrNO5S and a molecular weight of 368.25 g/mol. Its IUPAC name is 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid
PubChem CID62830573
Molecular FormulaC12H18BrNO5S
Molecular Weight368.25 g/mol
Exact Mass367.01
IUPAC Name5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid
SMILESCC(N(C)S(=O)(=O)c1cc(C(=O)O)oc1Br)C(C)(C)C
InChIInChI=1S/C12H18BrNO5S/c1-7(12(2,3)4)14(5)20(17,18)9-6-8(11(15)16)19-10(9)13/h6-7H,1-5H3,(H,15,16)
InChIKeyZISYKEBTAGEHIW-UHFFFAOYSA-N
XLogP2.80
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(dimethylsulfamoyl)furan-2-carboxylic acid
CID 62805600
5-bromo-4-[cyclobutyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 104656520
5-bromo-4-[cyclopentyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 62803816
5-bromo-4-[pentyl(propan-2-yl)sulfamoyl]furan-2-carboxylic acid
CID 62831095
5-bromo-4-[methyl(pentyl)sulfamoyl]furan-2-carboxylic acid
CID 62803983
5-bromo-4-[cyclohexylmethyl(methyl)sulfamoyl]furan-2-carboxylic acid
CID 62829354
5-bromo-4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]furan-2-carboxylic acid
CID 79253717
5-bromo-4-[[1-(4-tert-butylphenyl)-2-methylpropyl]sulfamoyl]furan-2-carboxylic acid
CID 166392198
5-bromo-4-[[(2S)-2-hydroxypropyl]sulfamoyl]furan-2-carboxylic acid
CID 94608926
5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]furan-2-carboxylic acid
CID 107479013
5-bromo-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]furan-2-carboxylic acid
CID 62803988
5-bromo-4-(3-ethylpentan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 63843662

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid (CID 62830573) is 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid is CC(N(C)S(=O)(=O)c1cc(C(=O)O)oc1Br)C(C)(C)C.
What is the InChIKey of 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid?
The InChIKey is ZISYKEBTAGEHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO5S/c1-7(12(2,3)4)14(5)20(17,18)9-6-8(11(15)16)19-10(9)13/h6-7H,1-5H3,(H,15,16).
What are the key properties of 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid?
5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid has a molecular weight of 368.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 62830573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).