(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide

C9H12BrNO4S — CID 165443466

IUPAC(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide
SMILESCOc1cc(CS(N)(=O)=O)cc(Br)c1OC
InChIInChI=1S/C9H12BrNO4S/c1-14-8-4-6(5-16(11,12)13)3-7(10)9(8)15-2/h3-4H,5H2,1-2H3,(H2,11,12,13)
InChIKeyVJWKOHJXSNSCGA-UHFFFAOYSA-N
MW310.17 g/mol
LogP1.25
Rot. Bonds4

About (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide

(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide (PubChem CID 165443466) has the molecular formula C9H12BrNO4S and a molecular weight of 310.17 g/mol. Its IUPAC name is (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Name(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide
PubChem CID165443466
Molecular FormulaC9H12BrNO4S
Molecular Weight310.17 g/mol
Exact Mass308.97
IUPAC Name(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide
SMILESCOc1cc(CS(N)(=O)=O)cc(Br)c1OC
InChIInChI=1S/C9H12BrNO4S/c1-14-8-4-6(5-16(11,12)13)3-7(10)9(8)15-2/h3-4H,5H2,1-2H3,(H2,11,12,13)
InChIKeyVJWKOHJXSNSCGA-UHFFFAOYSA-N
XLogP1.25
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene
CID 47471698
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-methoxyphenol
CID 172870436
(4-methoxy-3-methylphenyl)methanesulfonamide
CID 114999092
(2R)-2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119312695
3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 120500013
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide?
The IUPAC name of (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide (CID 165443466) is (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide.
What is the SMILES notation for (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide?
The canonical SMILES for (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide is COc1cc(CS(N)(=O)=O)cc(Br)c1OC.
What is the InChIKey of (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide?
The InChIKey is VJWKOHJXSNSCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S/c1-14-8-4-6(5-16(11,12)13)3-7(10)9(8)15-2/h3-4H,5H2,1-2H3,(H2,11,12,13).
What are the key properties of (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide?
(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide has a molecular weight of 310.17 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4,5-dimethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 165443466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).