3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid

C12H18N2O4S2 — CID 63275642

IUPAC3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCN1CCC(CN(C)S(=O)(=O)c2ccsc2C(=O)O)C1
InChIInChI=1S/C12H18N2O4S2/c1-13-5-3-9(7-13)8-14(2)20(17,18)10-4-6-19-11(10)12(15)16/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyLSAJKBVTNOMSBS-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.02
Rot. Bonds5

About 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid

3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 63275642) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID63275642
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCN1CCC(CN(C)S(=O)(=O)c2ccsc2C(=O)O)C1
InChIInChI=1S/C12H18N2O4S2/c1-13-5-3-9(7-13)8-14(2)20(17,18)10-4-6-19-11(10)12(15)16/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyLSAJKBVTNOMSBS-UHFFFAOYSA-N
XLogP1.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 63275730
N,2-dimethyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 118549662
3-amino-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63275930
3-[cyclohexyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090724
3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 112624774
3-acetyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274742
3-[methyl(pentyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43294757
5-[methyl-[(1-methylpiperidin-4-yl)methyl]sulfamoyl]thiophene-3-carboxylic acid
CID 63236674
3-[2-cyanoethyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43089813
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 102693004
2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 64899797
5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 79901563

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid (CID 63275642) is 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid is CN1CCC(CN(C)S(=O)(=O)c2ccsc2C(=O)O)C1.
What is the InChIKey of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is LSAJKBVTNOMSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-13-5-3-9(7-13)8-14(2)20(17,18)10-4-6-19-11(10)12(15)16/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63275642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).