2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

C14H13BrFNO3S — CID 44825360

IUPAC2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H13BrFNO3S/c1-20-12-5-2-10(3-6-12)9-17-21(18,19)14-7-4-11(16)8-13(14)15/h2-8,17H,9H2,1H3
InChIKeySTJKMVXEDVFYGK-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.08
Rot. Bonds5

About 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 44825360) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID44825360
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H13BrFNO3S/c1-20-12-5-2-10(3-6-12)9-17-21(18,19)14-7-4-11(16)8-13(14)15/h2-8,17H,9H2,1H3
InChIKeySTJKMVXEDVFYGK-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 44825360) is 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is STJKMVXEDVFYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c1-20-12-5-2-10(3-6-12)9-17-21(18,19)14-7-4-11(16)8-13(14)15/h2-8,17H,9H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 374.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 44825360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).