methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate

C10H14BrNO4S2 — CID 42960415

IUPACmethyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate
SMILESCCC(C)NS(=O)(=O)c1cc(C(=O)OC)sc1Br
InChIInChI=1S/C10H14BrNO4S2/c1-4-6(2)12-18(14,15)8-5-7(10(13)16-3)17-9(8)11/h5-6,12H,4H2,1-3H3
InChIKeyVWKFIVOJQALLNS-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.37
Rot. Bonds5

About methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate

methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate (PubChem CID 42960415) has the molecular formula C10H14BrNO4S2 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate
PubChem CID42960415
Molecular FormulaC10H14BrNO4S2
Molecular Weight356.26 g/mol
Exact Mass354.95
IUPAC Namemethyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate
SMILESCCC(C)NS(=O)(=O)c1cc(C(=O)OC)sc1Br
InChIInChI=1S/C10H14BrNO4S2/c1-4-6(2)12-18(14,15)8-5-7(10(13)16-3)17-9(8)11/h5-6,12H,4H2,1-3H3
InChIKeyVWKFIVOJQALLNS-UHFFFAOYSA-N
XLogP2.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate (CID 42960415) is methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate is CCC(C)NS(=O)(=O)c1cc(C(=O)OC)sc1Br.
What is the InChIKey of methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate?
The InChIKey is VWKFIVOJQALLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S2/c1-4-6(2)12-18(14,15)8-5-7(10(13)16-3)17-9(8)11/h5-6,12H,4H2,1-3H3.
What are the key properties of methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate?
methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(butan-2-ylsulfamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 42960415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).