methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate

C11H15BrN2O4S2 — CID 66182989

IUPACmethyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
SMILESCCN(C1CNC1)S(=O)(=O)c1cc(C(=O)OC)sc1Br
InChIInChI=1S/C11H15BrN2O4S2/c1-3-14(7-5-13-6-7)20(16,17)9-4-8(11(15)18-2)19-10(9)12/h4,7,13H,3,5-6H2,1-2H3
InChIKeyJOYGLFNAJDJEKU-UHFFFAOYSA-N
MW383.29 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate

methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate (PubChem CID 66182989) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
PubChem CID66182989
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Namemethyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
SMILESCCN(C1CNC1)S(=O)(=O)c1cc(C(=O)OC)sc1Br
InChIInChI=1S/C11H15BrN2O4S2/c1-3-14(7-5-13-6-7)20(16,17)9-4-8(11(15)18-2)19-10(9)12/h4,7,13H,3,5-6H2,1-2H3
InChIKeyJOYGLFNAJDJEKU-UHFFFAOYSA-N
XLogP1.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate?
The IUPAC name of methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate (CID 66182989) is methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate is CCN(C1CNC1)S(=O)(=O)c1cc(C(=O)OC)sc1Br.
What is the InChIKey of methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate?
The InChIKey is JOYGLFNAJDJEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c1-3-14(7-5-13-6-7)20(16,17)9-4-8(11(15)18-2)19-10(9)12/h4,7,13H,3,5-6H2,1-2H3.
What are the key properties of methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate?
methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[azetidin-3-yl(ethyl)sulfamoyl]-5-bromothiophene-2-carboxylate is sourced from PubChem (CID 66182989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).