2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid

C13H13NO4S2 — CID 2447471

IUPAC2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NCc2cccs2)cc1C(=O)O
InChIInChI=1S/C13H13NO4S2/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyKZBQCACVOYEPRO-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid

2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 2447471) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
PubChem CID2447471
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NCc2cccs2)cc1C(=O)O
InChIInChI=1S/C13H13NO4S2/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyKZBQCACVOYEPRO-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

2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63774959
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738
2-methyl-5-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238133
5-(benzylsulfamoyl)-N-ethyl-2-methyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 24981155
2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 129414253
2-methyl-5-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 81389842
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
2-methoxy-N-propyl-5-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 27261015
3-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 81258558
3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47154675
3-amino-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4713669
N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 3453501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid (CID 2447471) is 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid is Cc1ccc(S(=O)(=O)NCc2cccs2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is KZBQCACVOYEPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic 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 2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 2447471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).