3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide

C16H18BrNO5S — CID 31827596

IUPAC3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C16H18BrNO5S/c1-21-12-4-6-15(22-2)11(8-12)10-18-24(19,20)13-5-7-16(23-3)14(17)9-13/h4-9,18H,10H2,1-3H3
InChIKeyHZTRUHGOQXNGLJ-UHFFFAOYSA-N
MW416.29 g/mol
LogP2.95
Rot. Bonds7

About 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide

3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 31827596) has the molecular formula C16H18BrNO5S and a molecular weight of 416.29 g/mol. Its IUPAC name is 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
PubChem CID31827596
Molecular FormulaC16H18BrNO5S
Molecular Weight416.29 g/mol
Exact Mass415.01
IUPAC Name3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C16H18BrNO5S/c1-21-12-4-6-15(22-2)11(8-12)10-18-24(19,20)13-5-7-16(23-3)14(17)9-13/h4-9,18H,10H2,1-3H3
InChIKeyHZTRUHGOQXNGLJ-UHFFFAOYSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
4-butoxy-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3684547
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
N-[(5-amino-2-methoxyphenyl)methyl]-4-bromobenzenesulfonamide
CID 61014555
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110780736
3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 65245602
3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55353294
N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775
3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide (CID 31827596) is 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is HZTRUHGOQXNGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5S/c1-21-12-4-6-15(22-2)11(8-12)10-18-24(19,20)13-5-7-16(23-3)14(17)9-13/h4-9,18H,10H2,1-3H3.
What are the key properties of 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 416.29 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 31827596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).