2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide

C19H24BrNO4S — CID 46902135

IUPAC2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C19H24BrNO4S/c1-14(2)12-21(26(22,23)19-8-6-5-7-17(19)20)13-15-11-16(24-3)9-10-18(15)25-4/h5-11,14H,12-13H2,1-4H3
InChIKeyOJDDRIQQIGOFOU-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.31
Rot. Bonds8

About 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide

2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 46902135) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID46902135
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C19H24BrNO4S/c1-14(2)12-21(26(22,23)19-8-6-5-7-17(19)20)13-15-11-16(24-3)9-10-18(15)25-4/h5-11,14H,12-13H2,1-4H3
InChIKeyOJDDRIQQIGOFOU-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide (CID 46902135) is 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(OC)c(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is OJDDRIQQIGOFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4S/c1-14(2)12-21(26(22,23)19-8-6-5-7-17(19)20)13-15-11-16(24-3)9-10-18(15)25-4/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 442.38 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 46902135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).