methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate

C13H20N2O6S3 — CID 30808186

IUPACmethyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccsc2C(=O)OC)CC1
InChIInChI=1S/C13H20N2O6S3/c1-3-23(17,18)15-7-4-10(5-8-15)14-24(19,20)11-6-9-22-12(11)13(16)21-2/h6,9-10,14H,3-5,7-8H2,1-2H3
InChIKeyZVSIQHVLLVBSIF-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.63
Rot. Bonds6

About methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 30808186) has the molecular formula C13H20N2O6S3 and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID30808186
Molecular FormulaC13H20N2O6S3
Molecular Weight396.51 g/mol
Exact Mass396.05
IUPAC Namemethyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccsc2C(=O)OC)CC1
InChIInChI=1S/C13H20N2O6S3/c1-3-23(17,18)15-7-4-10(5-8-15)14-24(19,20)11-6-9-22-12(11)13(16)21-2/h6,9-10,14H,3-5,7-8H2,1-2H3
InChIKeyZVSIQHVLLVBSIF-UHFFFAOYSA-N
XLogP0.63
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate (CID 30808186) is methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate is CCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccsc2C(=O)OC)CC1.
What is the InChIKey of methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is ZVSIQHVLLVBSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6S3/c1-3-23(17,18)15-7-4-10(5-8-15)14-24(19,20)11-6-9-22-12(11)13(16)21-2/h6,9-10,14H,3-5,7-8H2,1-2H3.
What are the key properties of methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylsulfonylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 30808186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).