5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

C12H17NO6S2 — CID 114948669

IUPAC5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCN(CC1(O)CCOCC1)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H17NO6S2/c1-13(8-12(16)4-6-19-7-5-12)21(17,18)10-3-2-9(20-10)11(14)15/h2-3,16H,4-8H2,1H3,(H,14,15)
InChIKeyCMOUUXAGPMBZOI-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.61
Rot. Bonds5

About 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 114948669) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID114948669
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCN(CC1(O)CCOCC1)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H17NO6S2/c1-13(8-12(16)4-6-19-7-5-12)21(17,18)10-3-2-9(20-10)11(14)15/h2-3,16H,4-8H2,1H3,(H,14,15)
InChIKeyCMOUUXAGPMBZOI-UHFFFAOYSA-N
XLogP0.61
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
CID 139012579
4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 114948672
5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 114948674
5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 54907426
5-[[2-(diethylamino)-2-oxoethyl]-methylsulfamoyl]thiophene-2-carboxylic acid
CID 61028167
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048
4-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 114948667
5-[2-cyanopropyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 54907618
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831
4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 114951847
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
CID 114947189
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (CID 114948669) is 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is CN(CC1(O)CCOCC1)S(=O)(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is CMOUUXAGPMBZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-13(8-12(16)4-6-19-7-5-12)21(17,18)10-3-2-9(20-10)11(14)15/h2-3,16H,4-8H2,1H3,(H,14,15).
What are the key properties of 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114948669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).