3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

C14H17NO4S2 — CID 63889142

IUPAC3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)C(C)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H17NO4S2/c1-8(2)9(3)15-21(18,19)13-10-6-4-5-7-11(10)20-12(13)14(16)17/h4-9,15H,1-3H3,(H,16,17)
InChIKeyDQDRVEZMWMMPEI-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.92
Rot. Bonds5

About 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid

3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63889142) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63889142
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)C(C)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H17NO4S2/c1-8(2)9(3)15-21(18,19)13-10-6-4-5-7-11(10)20-12(13)14(16)17/h4-9,15H,1-3H3,(H,16,17)
InChIKeyDQDRVEZMWMMPEI-UHFFFAOYSA-N
XLogP2.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 166377822
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63889346
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952
3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid
CID 14319729
3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888953
3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888948
3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63887566

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 63889142) is 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is CC(C)C(C)NS(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is DQDRVEZMWMMPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-8(2)9(3)15-21(18,19)13-10-6-4-5-7-11(10)20-12(13)14(16)17/h4-9,15H,1-3H3,(H,16,17).
What are the key properties of 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).