N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide

C14H12Br2N2O3S — CID 71853902

IUPACN-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2cnc(Br)c(Br)c2)cc1
InChIInChI=1S/C14H12Br2N2O3S/c1-2-22(20,21)11-5-3-9(4-6-11)14(19)18-10-7-12(15)13(16)17-8-10/h3-8H,2H2,1H3,(H,18,19)
InChIKeyWVLDDYHDFBQUCL-UHFFFAOYSA-N
MW448.14 g/mol
LogP3.65
Rot. Bonds4

About N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide

N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide (PubChem CID 71853902) has the molecular formula C14H12Br2N2O3S and a molecular weight of 448.14 g/mol. Its IUPAC name is N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide
PubChem CID71853902
Molecular FormulaC14H12Br2N2O3S
Molecular Weight448.14 g/mol
Exact Mass445.89
IUPAC NameN-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2cnc(Br)c(Br)c2)cc1
InChIInChI=1S/C14H12Br2N2O3S/c1-2-22(20,21)11-5-3-9(4-6-11)14(19)18-10-7-12(15)13(16)17-8-10/h3-8H,2H2,1H3,(H,18,19)
InChIKeyWVLDDYHDFBQUCL-UHFFFAOYSA-N
XLogP3.65
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.14
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33174489
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
N-(5-bromo-6-chloro-3-pyridinyl)-4-methylbenzamide
CID 113267904
4-ethylsulfonyl-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615469
2-bromo-N-(4-ethylsulfonylphenyl)furan-3-carboxamide
CID 106853117
2-amino-N-(5,6-dibromo-3-pyridinyl)acetamide;hydrochloride
CID 131084169
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-ethylsulfonylphenyl)benzamide
CID 48984995
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
N-(6-bromo-5-methyl-3-pyridinyl)-3-chloro-4-iodobenzamide
CID 114050472
4-(benzenesulfonylmethyl)-N-quinolin-3-ylbenzamide
CID 91641553
4-acetamido-N-(4-sulfamoylphenyl)benzamide
CID 766030
4-ethylsulfonyl-N-(2-hydroxyethyl)benzamide
CID 96664940

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide?
The IUPAC name of N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide (CID 71853902) is N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide?
The canonical SMILES for N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)Nc2cnc(Br)c(Br)c2)cc1.
What is the InChIKey of N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide?
The InChIKey is WVLDDYHDFBQUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3S/c1-2-22(20,21)11-5-3-9(4-6-11)14(19)18-10-7-12(15)13(16)17-8-10/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide?
N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide has a molecular weight of 448.14 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide is sourced from PubChem (CID 71853902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).