methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate

C13H21NO4S2 — CID 23540456

IUPACmethyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CC(C)C)C(C)C
InChIInChI=1S/C13H21NO4S2/c1-9(2)8-14(10(3)4)20(16,17)11-6-7-19-12(11)13(15)18-5/h6-7,9-10H,8H2,1-5H3
InChIKeyDTQZUBPLEJPHFS-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.59
Rot. Bonds6

About methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 23540456) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID23540456
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Namemethyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CC(C)C)C(C)C
InChIInChI=1S/C13H21NO4S2/c1-9(2)8-14(10(3)4)20(16,17)11-6-7-19-12(11)13(15)18-5/h6-7,9-10H,8H2,1-5H3
InChIKeyDTQZUBPLEJPHFS-UHFFFAOYSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate (CID 23540456) is methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N(CC(C)C)C(C)C.
What is the InChIKey of methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is DTQZUBPLEJPHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-9(2)8-14(10(3)4)20(16,17)11-6-7-19-12(11)13(15)18-5/h6-7,9-10H,8H2,1-5H3.
What are the key properties of methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 23540456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).