3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

C12H19NO5S2 — CID 102748996

IUPAC3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H19NO5S2/c1-5-13(7-12(3,4)16)20(17,18)10-8(2)6-19-9(10)11(14)15/h6,16H,5,7H2,1-4H3,(H,14,15)
InChIKeyDZWPQZSBECPXFT-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.54
Rot. Bonds6

About 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 102748996) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
PubChem CID102748996
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H19NO5S2/c1-5-13(7-12(3,4)16)20(17,18)10-8(2)6-19-9(10)11(14)15/h6,16H,5,7H2,1-4H3,(H,14,15)
InChIKeyDZWPQZSBECPXFT-UHFFFAOYSA-N
XLogP1.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl(3,3,3-trifluoropropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 154744674
3-[ethyl(prop-2-ynyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749121
3-[ethyl(oxolan-2-ylmethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748534
3-[ethyl(phenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747558
methyl 3-[ethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748537
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-6-methylbenzenesulfonamide
CID 79382041
4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 102748355
methyl 3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 103101607
3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748749
5-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-methylthiophene-2-sulfonamide
CID 103100248
3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748387
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748874

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (CID 102748996) is 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is CCN(CC(C)(C)O)S(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is DZWPQZSBECPXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-5-13(7-12(3,4)16)20(17,18)10-8(2)6-19-9(10)11(14)15/h6,16H,5,7H2,1-4H3,(H,14,15).
What are the key properties of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102748996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).