5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid

C11H14BrNO5S2 — CID 104654800

IUPAC5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC1CC(NS(=O)(=O)c2cc(C(=O)O)sc2Br)CCO1
InChIInChI=1S/C11H14BrNO5S2/c1-6-4-7(2-3-18-6)13-20(16,17)9-5-8(11(14)15)19-10(9)12/h5-7,13H,2-4H2,1H3,(H,14,15)
InChIKeyVABKCTIWKZGRAV-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.05
Rot. Bonds4

About 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 104654800) has the molecular formula C11H14BrNO5S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID104654800
Molecular FormulaC11H14BrNO5S2
Molecular Weight384.27 g/mol
Exact Mass382.95
IUPAC Name5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC1CC(NS(=O)(=O)c2cc(C(=O)O)sc2Br)CCO1
InChIInChI=1S/C11H14BrNO5S2/c1-6-4-7(2-3-18-6)13-20(16,17)9-5-8(11(14)15)19-10(9)12/h5-7,13H,2-4H2,1H3,(H,14,15)
InChIKeyVABKCTIWKZGRAV-UHFFFAOYSA-N
XLogP2.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(3-hydroxycyclohexyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43696889
5-bromo-4-[(2,4-dimethylcyclohexyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63993731
3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
CID 104654796
5-bromo-4-[(2-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43362494
methyl 5-bromo-4-[(4-hydroxycyclohexyl)sulfamoyl]thiophene-2-carboxylate
CID 43428154
methyl 2-[(2-methyloxan-4-yl)sulfamoyl]benzoate
CID 103887621
5-bromo-4-[(2-methoxycyclopentyl)sulfamoyl]thiophene-2-carboxylic acid
CID 62088385
5-(ethylaminomethyl)-2-methyl-N-(2-methyloxan-4-yl)thiophene-3-sulfonamide
CID 106094017
5-methyl-4-(oxolan-3-ylsulfamoyl)thiophene-2-carboxylic acid
CID 80716792
4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093875
5-bromo-4-[[(4R)-3-oxo-1,2-oxazolidin-4-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 79524425
4-(cyclobutylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63329014

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid (CID 104654800) is 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid is CC1CC(NS(=O)(=O)c2cc(C(=O)O)sc2Br)CCO1.
What is the InChIKey of 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is VABKCTIWKZGRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S2/c1-6-4-7(2-3-18-6)13-20(16,17)9-5-8(11(14)15)19-10(9)12/h5-7,13H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 384.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 104654800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).