3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide

C14H14BrFN2O2S — CID 81432551

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2ccc(Br)c(F)c2)cccc1S(N)(=O)=O
InChIInChI=1S/C14H14BrFN2O2S/c1-9-13(3-2-4-14(9)21(17,19)20)18-8-10-5-6-11(15)12(16)7-10/h2-7,18H,8H2,1H3,(H2,17,19,20)
InChIKeyHIGYPQBQUKBNIS-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.16
Rot. Bonds4

About 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide

3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide (PubChem CID 81432551) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
PubChem CID81432551
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2ccc(Br)c(F)c2)cccc1S(N)(=O)=O
InChIInChI=1S/C14H14BrFN2O2S/c1-9-13(3-2-4-14(9)21(17,19)20)18-8-10-5-6-11(15)12(16)7-10/h2-7,18H,8H2,1H3,(H2,17,19,20)
InChIKeyHIGYPQBQUKBNIS-UHFFFAOYSA-N
XLogP3.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
3-[(3,4-dimethylphenyl)methylamino]-2-methylbenzenesulfonamide
CID 60933450
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 81432174
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide
CID 107694407
N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
CID 66472419
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
2-[2-[(4-bromo-3-fluorophenyl)methylamino]phenyl]-N-methylacetamide
CID 81432064
N-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 81431279
5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 79899493

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide (CID 81432551) is 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide is Cc1c(NCc2ccc(Br)c(F)c2)cccc1S(N)(=O)=O.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
The InChIKey is HIGYPQBQUKBNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-13(3-2-4-14(9)21(17,19)20)18-8-10-5-6-11(15)12(16)7-10/h2-7,18H,8H2,1H3,(H2,17,19,20).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide?
3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 81432551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).