2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

C17H17BrN4O4S — CID 43069569

IUPAC2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)cc1OC
InChIInChI=1S/C17H17BrN4O4S/c1-22-10-19-20-17(22)11-4-6-12(7-5-11)21-27(23,24)16-9-15(26-3)14(25-2)8-13(16)18/h4-10,21H,1-3H3
InChIKeyHUTAZVUXUHGXOU-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.06
Rot. Bonds6

About 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 43069569) has the molecular formula C17H17BrN4O4S and a molecular weight of 453.32 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID43069569
Molecular FormulaC17H17BrN4O4S
Molecular Weight453.32 g/mol
Exact Mass452.02
IUPAC Name2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)cc1OC
InChIInChI=1S/C17H17BrN4O4S/c1-22-10-19-20-17(22)11-4-6-12(7-5-11)21-27(23,24)16-9-15(26-3)14(25-2)8-13(16)18/h4-10,21H,1-3H3
InChIKeyHUTAZVUXUHGXOU-UHFFFAOYSA-N
XLogP3.06
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,6-trimethyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 43069543
2-bromo-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 27658149
2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 78809657
N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 71861623
2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658198
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 27658187
3-(4-bromophenyl)-4-methyl-1,2,4-triazole
CID 79014882
2-bromo-N-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
2-bromo-4,5-dimethoxy-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63822071
2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide
CID 112773655
N-[5-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 30668145

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (CID 43069569) is 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is HUTAZVUXUHGXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4S/c1-22-10-19-20-17(22)11-4-6-12(7-5-11)21-27(23,24)16-9-15(26-3)14(25-2)8-13(16)18/h4-10,21H,1-3H3.
What are the key properties of 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 453.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 43069569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).