4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide

C15H14BrNO4S — CID 18756147

IUPAC4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)C(Br)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H14BrNO4S/c1-21-12-6-2-11(3-7-12)15(18)14(16)10-4-8-13(9-5-10)22(17,19)20/h2-9,14H,1H3,(H2,17,19,20)
InChIKeyUNNFKIGEZGSMLJ-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.66
Rot. Bonds5

About 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide

4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide (PubChem CID 18756147) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
PubChem CID18756147
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)C(Br)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C15H14BrNO4S/c1-21-12-6-2-11(3-7-12)15(18)14(16)10-4-8-13(9-5-10)22(17,19)20/h2-9,14H,1H3,(H2,17,19,20)
InChIKeyUNNFKIGEZGSMLJ-UHFFFAOYSA-N
XLogP2.66
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
potassium;hydride;4-methoxybenzenesulfonamide
CID 173359933
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
3,5-dimethoxy-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 51253856

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide (CID 18756147) is 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide is COc1ccc(C(=O)C(Br)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is UNNFKIGEZGSMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-21-12-6-2-11(3-7-12)15(18)14(16)10-4-8-13(9-5-10)22(17,19)20/h2-9,14H,1H3,(H2,17,19,20).
What are the key properties of 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide?
4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 384.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-(4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 18756147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).