5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide

C13H11BrN6O3S — CID 121135452

IUPAC5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(-n2cncn2)ncn1
InChIInChI=1S/C13H11BrN6O3S/c1-23-10-3-2-9(14)4-11(10)24(21,22)19-12-5-13(17-7-16-12)20-8-15-6-18-20/h2-8H,1H3,(H,16,17,19)
InChIKeyQVUFUSHSHWCEBK-UHFFFAOYSA-N
MW411.24 g/mol
LogP1.63
Rot. Bonds5

About 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide

5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 121135452) has the molecular formula C13H11BrN6O3S and a molecular weight of 411.24 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID121135452
Molecular FormulaC13H11BrN6O3S
Molecular Weight411.24 g/mol
Exact Mass409.98
IUPAC Name5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(-n2cncn2)ncn1
InChIInChI=1S/C13H11BrN6O3S/c1-23-10-3-2-9(14)4-11(10)24(21,22)19-12-5-13(17-7-16-12)20-8-15-6-18-20/h2-8H,1H3,(H,16,17,19)
InChIKeyQVUFUSHSHWCEBK-UHFFFAOYSA-N
XLogP1.63
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072952
5-bromo-N-(6-bromo-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 115631102
4-propyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135484
5-bromo-N-(6-fluoro-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 104821613
N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 121135441
5-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methoxybenzenesulfonamide
CID 103908024
5-bromo-2-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 3866014
5-bromo-2-methoxy-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 78955910
1-(3-methylphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanesulfonamide
CID 121135495
4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 121135423
5-bromo-2-methoxy-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 25048503
5-bromo-N-(2-chloro-4,6-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 74225212

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide (CID 121135452) is 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-n2cncn2)ncn1.
What is the InChIKey of 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is QVUFUSHSHWCEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O3S/c1-23-10-3-2-9(14)4-11(10)24(21,22)19-12-5-13(17-7-16-12)20-8-15-6-18-20/h2-8H,1H3,(H,16,17,19).
What are the key properties of 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide?
5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 411.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 121135452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).