5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid

C13H13NO5S2 — CID 60951080

IUPAC5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCN(Cc1cccc(O)c1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C13H13NO5S2/c1-14(7-9-3-2-4-11(15)5-9)21(18,19)12-6-10(8-20-12)13(16)17/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeyIJXKCFYSGFUKKM-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.97
Rot. Bonds5

About 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid

5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid (PubChem CID 60951080) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid
PubChem CID60951080
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCN(Cc1cccc(O)c1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C13H13NO5S2/c1-14(7-9-3-2-4-11(15)5-9)21(18,19)12-6-10(8-20-12)13(16)17/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeyIJXKCFYSGFUKKM-UHFFFAOYSA-N
XLogP1.97
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 45299087
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CID 50777828
4-(azepane-1-carbonyl)-N-benzyl-N-methylthiophene-2-sulfonamide
CID 50777606
5-[methyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]thiophene-3-carboxylic acid
CID 60681316
5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 112657971
3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61456216
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 64512983
5-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 64510074
5-[methyl(pent-4-enyl)sulfamoyl]thiophene-3-carboxylic acid
CID 113437786
2,4-dibromo-N-[(3-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61217796
5-[methyl-(3-propan-2-ylphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 56799175

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid (CID 60951080) is 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid is CN(Cc1cccc(O)c1)S(=O)(=O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is IJXKCFYSGFUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-14(7-9-3-2-4-11(15)5-9)21(18,19)12-6-10(8-20-12)13(16)17/h2-6,8,15H,7H2,1H3,(H,16,17).
What are the key properties of 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid?
5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 60951080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).