3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide

C14H14BrFN2O2S — CID 43744162

IUPAC3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)ccc1F
InChIInChI=1S/C14H14BrFN2O2S/c1-9-2-4-12(21(17,19)20)7-14(9)18-8-10-6-11(15)3-5-13(10)16/h2-7,18H,8H2,1H3,(H2,17,19,20)
InChIKeyINHPISUJCBELRO-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.16
Rot. Bonds4

About 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide

3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide (PubChem CID 43744162) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
PubChem CID43744162
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)ccc1F
InChIInChI=1S/C14H14BrFN2O2S/c1-9-2-4-12(21(17,19)20)7-14(9)18-8-10-6-11(15)3-5-13(10)16/h2-7,18H,8H2,1H3,(H2,17,19,20)
InChIKeyINHPISUJCBELRO-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

4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
CID 82900077
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 81432174
3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726850
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 103696975
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
3-[(2-cyanophenyl)methylamino]-4-methylbenzenesulfonamide
CID 107935920
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 78841896
4-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43744201
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide (CID 43744162) is 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
The InChIKey is INHPISUJCBELRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-2-4-12(21(17,19)20)7-14(9)18-8-10-6-11(15)3-5-13(10)16/h2-7,18H,8H2,1H3,(H2,17,19,20).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
3-[(5-bromo-2-fluorophenyl)methylamino]-4-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-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 43744162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).