3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide

C13H12BrFN2O2S — CID 106061491

IUPAC3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide
SMILESNCc1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1F
InChIInChI=1S/C13H12BrFN2O2S/c14-10-2-1-3-11(7-10)17-20(18,19)12-4-5-13(15)9(6-12)8-16/h1-7,17H,8,16H2
InChIKeyUPHKCEQERRVSIY-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.85
Rot. Bonds4

About 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide

3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide (PubChem CID 106061491) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide
PubChem CID106061491
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide
SMILESNCc1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1F
InChIInChI=1S/C13H12BrFN2O2S/c14-10-2-1-3-11(7-10)17-20(18,19)12-4-5-13(15)9(6-12)8-16/h1-7,17H,8,16H2
InChIKeyUPHKCEQERRVSIY-UHFFFAOYSA-N
XLogP2.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide
CID 106061634
3-(aminomethyl)-N-(3-bromophenyl)-4-methoxybenzenesulfonamide
CID 106061490
3-(aminomethyl)-N-(3,5-dimethylphenyl)-4-fluorobenzenesulfonamide
CID 28716951
3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
CID 106064431
3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide
CID 106029558
N-(3-bromophenyl)-3,5-difluorobenzenesulfonamide
CID 26951692
3-(aminomethyl)-N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 28717015
3-(aminomethyl)-N-(3-bromophenyl)-2-methylbenzenesulfonamide
CID 106061577
3-(benzenesulfonyl)-N-(3-bromophenyl)benzenesulfonamide
CID 1310237
3-(aminomethyl)-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 107482637
N-(3-bromophenyl)-2-fluorobenzenesulfonamide
CID 4788445
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide (CID 106061491) is 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide is NCc1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1F.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide?
The InChIKey is UPHKCEQERRVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-10-2-1-3-11(7-10)17-20(18,19)12-4-5-13(15)9(6-12)8-16/h1-7,17H,8,16H2.
What are the key properties of 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide?
3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106061491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).