N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide

C12H15BrN2O3S — CID 113422106

IUPACN-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1cc(NC(=O)C2CCCCS2(=O)=O)ncc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-8-6-11(14-7-9(8)13)15-12(16)10-4-2-3-5-19(10,17)18/h6-7,10H,2-5H2,1H3,(H,14,15,16)
InChIKeyALSXCINWJIBNJQ-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.06
Rot. Bonds2

About N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide

N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 113422106) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
PubChem CID113422106
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC NameN-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1cc(NC(=O)C2CCCCS2(=O)=O)ncc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-8-6-11(14-7-9(8)13)15-12(16)10-4-2-3-5-19(10,17)18/h6-7,10H,2-5H2,1H3,(H,14,15,16)
InChIKeyALSXCINWJIBNJQ-UHFFFAOYSA-N
XLogP2.06
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide (CID 113422106) is N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide is Cc1cc(NC(=O)C2CCCCS2(=O)=O)ncc1Br.
What is the InChIKey of N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is ALSXCINWJIBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-8-6-11(14-7-9(8)13)15-12(16)10-4-2-3-5-19(10,17)18/h6-7,10H,2-5H2,1H3,(H,14,15,16).
What are the key properties of N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide?
N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 347.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 113422106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).