2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate

C13H20N2O4S2 — CID 29284863

IUPAC2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate
SMILESCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(CC(=O)[O-])s1
InChIInChI=1S/C13H20N2O4S2/c1-14-7-5-10(6-8-14)15(2)21(18,19)13-4-3-11(20-13)9-12(16)17/h3-4,10H,5-9H2,1-2H3,(H,16,17)
InChIKeyUQJGUDBGOLWZAM-UHFFFAOYSA-N
MW332.45 g/mol
LogP-1.66
Rot. Bonds5

About 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate

2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate (PubChem CID 29284863) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate
PubChem CID29284863
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate
SMILESCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(CC(=O)[O-])s1
InChIInChI=1S/C13H20N2O4S2/c1-14-7-5-10(6-8-14)15(2)21(18,19)13-4-3-11(20-13)9-12(16)17/h3-4,10H,5-9H2,1-2H3,(H,16,17)
InChIKeyUQJGUDBGOLWZAM-UHFFFAOYSA-N
XLogP-1.66
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate?
The IUPAC name of 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate (CID 29284863) is 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate.
What is the SMILES notation for 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate?
The canonical SMILES for 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate is CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(CC(=O)[O-])s1.
What is the InChIKey of 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate?
The InChIKey is UQJGUDBGOLWZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-14-7-5-10(6-8-14)15(2)21(18,19)13-4-3-11(20-13)9-12(16)17/h3-4,10H,5-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate?
2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate has a molecular weight of 332.45 g/mol, XLogP of -1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[methyl-(1-methylpiperidin-1-ium-4-yl)sulfamoyl]thiophen-2-yl]acetate is sourced from PubChem (CID 29284863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).