3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid

C12H17NO6S2 — CID 102748387

IUPAC3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-8-7-20-10(12(15)16)11(8)21(17,18)13(2)6-4-5-9(14)19-3/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyITUGBQRYLCWZFA-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.33
Rot. Bonds7

About 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid

3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 102748387) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
PubChem CID102748387
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H17NO6S2/c1-8-7-20-10(12(15)16)11(8)21(17,18)13(2)6-4-5-9(14)19-3/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyITUGBQRYLCWZFA-UHFFFAOYSA-N
XLogP1.33
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-hydroxypropyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 114230128
3-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748133
methyl 4-methyl-3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]thiophene-2-carboxylate
CID 102748933
4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 102748355
3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748866
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748081
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
3-[ethyl(3,3,3-trifluoropropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 154744674
methyl 3-[2,2-difluoroethyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749343

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid (CID 102748387) is 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid is COC(=O)CCCN(C)S(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is ITUGBQRYLCWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-8-7-20-10(12(15)16)11(8)21(17,18)13(2)6-4-5-9(14)19-3/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid?
3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102748387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).