5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid

C13H13NO4S2 — CID 56828992

IUPAC5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2cc(C(=O)O)cs2)c1
InChIInChI=1S/C13H13NO4S2/c1-9-4-3-5-11(6-9)14(2)20(17,18)12-7-10(8-19-12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyVHLKQKVANYDKSK-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.58
Rot. Bonds4

About 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid

5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid (PubChem CID 56828992) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid
PubChem CID56828992
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2cc(C(=O)O)cs2)c1
InChIInChI=1S/C13H13NO4S2/c1-9-4-3-5-11(6-9)14(2)20(17,18)12-7-10(8-19-12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyVHLKQKVANYDKSK-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid (CID 56828992) is 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid is Cc1cccc(N(C)S(=O)(=O)c2cc(C(=O)O)cs2)c1.
What is the InChIKey of 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is VHLKQKVANYDKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-4-3-5-11(6-9)14(2)20(17,18)12-7-10(8-19-12)13(15)16/h3-8H,1-2H3,(H,15,16).
What are the key properties of 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid?
5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(3-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 56828992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).