3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid

C13H13NO5S2 — CID 102694688

IUPAC3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1cccs1
InChIInChI=1S/C13H13NO5S2/c1-19-11-7-9(13(15)16)4-5-12(11)21(17,18)14-8-10-3-2-6-20-10/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyCJFXDFHJBIDHFA-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.93
Rot. Bonds6

About 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid

3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 102694688) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
PubChem CID102694688
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1cccs1
InChIInChI=1S/C13H13NO5S2/c1-19-11-7-9(13(15)16)4-5-12(11)21(17,18)14-8-10-3-2-6-20-10/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyCJFXDFHJBIDHFA-UHFFFAOYSA-N
XLogP1.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43242507
2,4-dimethoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 19682467
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
2,5-dimethoxy-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 6457434
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
5-(thiophen-2-ylmethylsulfamoyl)thiophene-3-carboxylic acid
CID 43242554
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
5-ethyl-2-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9267842
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid (CID 102694688) is 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NCc1cccs1.
What is the InChIKey of 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is CJFXDFHJBIDHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-19-11-7-9(13(15)16)4-5-12(11)21(17,18)14-8-10-3-2-6-20-10/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid?
3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 102694688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).