5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid

C13H13NO4S2 — CID 43314482

IUPAC5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C13H13NO4S2/c1-9-7-11(19-12(9)13(15)16)20(17,18)14-8-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyBBAFHKAQOSOFEE-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.23
Rot. Bonds5

About 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid

5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid (PubChem CID 43314482) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid
PubChem CID43314482
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C13H13NO4S2/c1-9-7-11(19-12(9)13(15)16)20(17,18)14-8-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyBBAFHKAQOSOFEE-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-hydroxyphenyl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 114331333
5-[(5-ethylthiophen-2-yl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 104654476
3-methyl-5-(prop-2-ynylsulfamoyl)thiophene-2-carboxylic acid
CID 43314508
3-methyl-5-[(3-methyl-4-pyridinyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 114698528
5-[2-(dimethylamino)ethylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43314407
3-methyl-5-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102903686
3-methyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106379584
3-methyl-5-(2-pyridin-2-ylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 167804098
5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 55102481
5-(2,3-dihydroxypropylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 66170587
5-[(4-amino-4-oxobutyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60863201
3-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61003991

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid (CID 43314482) is 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)NCc2ccccc2)sc1C(=O)O.
What is the InChIKey of 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
The InChIKey is BBAFHKAQOSOFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-7-11(19-12(9)13(15)16)20(17,18)14-8-10-5-3-2-4-6-10/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 43314482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).