3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide

C14H22BrNO3S — CID 78966879

IUPAC3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)C(C)(C)C)cc1Br
InChIInChI=1S/C14H22BrNO3S/c1-10(14(2,3)4)9-16-20(17,18)11-6-7-13(19-5)12(15)8-11/h6-8,10,16H,9H2,1-5H3
InChIKeyZTOXTKJJGUREJV-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.42
Rot. Bonds5

About 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide

3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide (PubChem CID 78966879) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
PubChem CID78966879
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)C(C)(C)C)cc1Br
InChIInChI=1S/C14H22BrNO3S/c1-10(14(2,3)4)9-16-20(17,18)11-6-7-13(19-5)12(15)8-11/h6-8,10,16H,9H2,1-5H3
InChIKeyZTOXTKJJGUREJV-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775
3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63961409
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112727228
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
3-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methoxybenzenesulfonamide
CID 55913499
3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853
4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride
CID 83142937
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757
3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 104858845
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide (CID 78966879) is 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)C(C)(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The InChIKey is ZTOXTKJJGUREJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-10(14(2,3)4)9-16-20(17,18)11-6-7-13(19-5)12(15)8-11/h6-8,10,16H,9H2,1-5H3.
What are the key properties of 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 78966879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).