3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one

C13H11Br2NO4S — CID 159436186

IUPAC3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one
SMILESCOc1ccc(S(=O)(=O)Cc2c[nH]cc(Br)c2=O)cc1Br
InChIInChI=1S/C13H11Br2NO4S/c1-20-12-3-2-9(4-10(12)14)21(18,19)7-8-5-16-6-11(15)13(8)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyLRPJHPFEUJCSED-UHFFFAOYSA-N
MW437.11 g/mol
LogP2.88
Rot. Bonds4

About 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one

3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one (PubChem CID 159436186) has the molecular formula C13H11Br2NO4S and a molecular weight of 437.11 g/mol. Its IUPAC name is 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one
PubChem CID159436186
Molecular FormulaC13H11Br2NO4S
Molecular Weight437.11 g/mol
Exact Mass434.88
IUPAC Name3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one
SMILESCOc1ccc(S(=O)(=O)Cc2c[nH]cc(Br)c2=O)cc1Br
InChIInChI=1S/C13H11Br2NO4S/c1-20-12-3-2-9(4-10(12)14)21(18,19)7-8-5-16-6-11(15)13(8)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyLRPJHPFEUJCSED-UHFFFAOYSA-N
XLogP2.88
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.11
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(3-bromo-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034430
N-(3-bromo-4-methoxyphenyl)sulfonyl-2-(4-chlorophenyl)acetamide
CID 166199698
N-[2-[(3-bromo-4-methoxyphenyl)sulfonylamino]ethyl]acetamide
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CID 2263565

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one (CID 159436186) is 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one is COc1ccc(S(=O)(=O)Cc2c[nH]cc(Br)c2=O)cc1Br.
What is the InChIKey of 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one?
The InChIKey is LRPJHPFEUJCSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO4S/c1-20-12-3-2-9(4-10(12)14)21(18,19)7-8-5-16-6-11(15)13(8)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one?
3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one has a molecular weight of 437.11 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-bromo-4-methoxyphenyl)sulfonylmethyl]-1H-pyridin-4-one is sourced from PubChem (CID 159436186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).