2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide

C15H15BrFNO4S — CID 9186924

IUPAC2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C15H15BrFNO4S/c1-21-13-7-12(16)15(8-14(13)22-2)23(19,20)18-9-10-3-5-11(17)6-4-10/h3-8,18H,9H2,1-2H3
InChIKeyOTSUVAIHZBXMBY-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.08
Rot. Bonds6

About 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide

2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide (PubChem CID 9186924) has the molecular formula C15H15BrFNO4S and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide
PubChem CID9186924
Molecular FormulaC15H15BrFNO4S
Molecular Weight404.26 g/mol
Exact Mass402.99
IUPAC Name2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C15H15BrFNO4S/c1-21-13-7-12(16)15(8-14(13)22-2)23(19,20)18-9-10-3-5-11(17)6-4-10/h3-8,18H,9H2,1-2H3
InChIKeyOTSUVAIHZBXMBY-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide (CID 9186924) is 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide?
The InChIKey is OTSUVAIHZBXMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO4S/c1-21-13-7-12(16)15(8-14(13)22-2)23(19,20)18-9-10-3-5-11(17)6-4-10/h3-8,18H,9H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide has a molecular weight of 404.26 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 9186924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).