methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate

C11H14BrNO4S2 — CID 37476468

IUPACmethyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Br)s1
InChIInChI=1S/C11H14BrNO4S2/c1-17-11(14)8-7-9(10(12)18-8)19(15,16)13-5-3-2-4-6-13/h7H,2-6H2,1H3
InChIKeyXYAYRTVZNFONSG-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.47
Rot. Bonds3

About methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate

methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 37476468) has the molecular formula C11H14BrNO4S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID37476468
Molecular FormulaC11H14BrNO4S2
Molecular Weight368.27 g/mol
Exact Mass366.95
IUPAC Namemethyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Br)s1
InChIInChI=1S/C11H14BrNO4S2/c1-17-11(14)8-7-9(10(12)18-8)19(15,16)13-5-3-2-4-6-13/h7H,2-6H2,1H3
InChIKeyXYAYRTVZNFONSG-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate (CID 37476468) is methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is XYAYRTVZNFONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S2/c1-17-11(14)8-7-9(10(12)18-8)19(15,16)13-5-3-2-4-6-13/h7H,2-6H2,1H3.
What are the key properties of methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate?
methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-piperidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 37476468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).