methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate

C11H13BrN2O4S2 — CID 43597381

IUPACmethyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2C3CNCC32)c(Br)s1
InChIInChI=1S/C11H13BrN2O4S2/c1-18-11(15)7-2-8(10(12)19-7)20(16,17)14-9-5-3-13-4-6(5)9/h2,5-6,9,13-14H,3-4H2,1H3
InChIKeyOCRMOCCWKGLZNG-UHFFFAOYSA-N
MW381.27 g/mol
LogP0.79
Rot. Bonds4

About methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate

methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate (PubChem CID 43597381) has the molecular formula C11H13BrN2O4S2 and a molecular weight of 381.27 g/mol. Its IUPAC name is methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate
PubChem CID43597381
Molecular FormulaC11H13BrN2O4S2
Molecular Weight381.27 g/mol
Exact Mass379.95
IUPAC Namemethyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2C3CNCC32)c(Br)s1
InChIInChI=1S/C11H13BrN2O4S2/c1-18-11(15)7-2-8(10(12)19-7)20(16,17)14-9-5-3-13-4-6(5)9/h2,5-6,9,13-14H,3-4H2,1H3
InChIKeyOCRMOCCWKGLZNG-UHFFFAOYSA-N
XLogP0.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate?
The IUPAC name of methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate (CID 43597381) is methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NC2C3CNCC32)c(Br)s1.
What is the InChIKey of methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate?
The InChIKey is OCRMOCCWKGLZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S2/c1-18-11(15)7-2-8(10(12)19-7)20(16,17)14-9-5-3-13-4-6(5)9/h2,5-6,9,13-14H,3-4H2,1H3.
What are the key properties of methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate?
methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoyl)-5-bromothiophene-2-carboxylate is sourced from PubChem (CID 43597381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).