2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide

C16H18BrNO4S — CID 27658198

IUPAC2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C16H18BrNO4S/c1-10-6-5-7-11(2)16(10)18-23(19,20)15-9-14(22-4)13(21-3)8-12(15)17/h5-9,18H,1-4H3
InChIKeyBNICYWQUGKRDOQ-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.88
Rot. Bonds5

About 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide

2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 27658198) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID27658198
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C16H18BrNO4S/c1-10-6-5-7-11(2)16(10)18-23(19,20)15-9-14(22-4)13(21-3)8-12(15)17/h5-9,18H,1-4H3
InChIKeyBNICYWQUGKRDOQ-UHFFFAOYSA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55895758
N-(2,6-dimethylphenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 99490430
2-bromo-4,5-dimethoxy-N-quinolin-5-ylbenzenesulfonamide
CID 112773656
(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 46823320
2-bromo-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 27658149
2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 78809657
2-bromo-N-(2-ethoxyphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658176
2-bromo-4,5-dimethoxy-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63822071
3-bromo-N-(2-chloro-6-methylphenyl)-4-methoxybenzenesulfonamide
CID 66256215
4-bromo-5-methoxy-2-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 16644702
2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide (CID 27658198) is 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2c(C)cccc2C)cc1OC.
What is the InChIKey of 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is BNICYWQUGKRDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-10-6-5-7-11(2)16(10)18-23(19,20)15-9-14(22-4)13(21-3)8-12(15)17/h5-9,18H,1-4H3.
What are the key properties of 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 400.29 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 27658198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).