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

C13H13NO5S2 — CID 102694888

IUPAC3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ccsc1
InChIInChI=1S/C13H13NO5S2/c1-19-11-6-10(13(15)16)2-3-12(11)21(17,18)14-7-9-4-5-20-8-9/h2-6,8,14H,7H2,1H3,(H,15,16)
InChIKeyRLHBRPUPKWBUEC-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.93
Rot. Bonds6

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

3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 102694888) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
PubChem CID102694888
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ccsc1
InChIInChI=1S/C13H13NO5S2/c1-19-11-6-10(13(15)16)2-3-12(11)21(17,18)14-7-9-4-5-20-8-9/h2-6,8,14H,7H2,1H3,(H,15,16)
InChIKeyRLHBRPUPKWBUEC-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

3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 102694688
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
CID 167943258
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 61473152
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid (CID 102694888) is 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ccsc1.
What is the InChIKey of 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is RLHBRPUPKWBUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-19-11-6-10(13(15)16)2-3-12(11)21(17,18)14-7-9-4-5-20-8-9/h2-6,8,14H,7H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid?
3-methoxy-4-(thiophen-3-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-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 102694888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).