N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide

C13H12BrFN2O2S — CID 116527872

IUPACN-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide
SMILESNCc1cccc(NS(=O)(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-4-5-13(12(15)7-10)20(18,19)17-11-3-1-2-9(6-11)8-16/h1-7,17H,8,16H2
InChIKeyCVQAUMJVANSRPO-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.85
Rot. Bonds4

About N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide

N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide (PubChem CID 116527872) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide
PubChem CID116527872
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC NameN-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide
SMILESNCc1cccc(NS(=O)(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-4-5-13(12(15)7-10)20(18,19)17-11-3-1-2-9(6-11)8-16/h1-7,17H,8,16H2
InChIKeyCVQAUMJVANSRPO-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

N-[3-(aminomethyl)phenyl]-2,4-dibromobenzenesulfonamide
CID 63254135
4-bromo-2-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 53240323
4-bromo-2-fluoro-N-(3-hydroxyphenyl)benzenesulfonamide
CID 116527650
4-(aminomethyl)-N-(2,5-dibromophenyl)-2-fluorobenzenesulfonamide
CID 106007285
N-[3-(aminomethyl)phenyl]-2-bromobenzenesulfonamide
CID 63254732
4-bromo-N-(3-cyanophenyl)-2-fluorobenzenesulfonamide
CID 116527479
4-bromo-2-fluoro-N-(3-nitrophenyl)benzenesulfonamide
CID 116528167
4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide
CID 106060049
4-bromo-N-(2,6-difluorophenyl)-2-fluorobenzenesulfonamide
CID 116528169
4-(aminomethyl)-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061759
4-(aminomethyl)-N-(3-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 106088177
N-[3-(aminomethyl)phenyl]-4-bromo-2,6-dichlorobenzenesulfonamide
CID 63254778

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide (CID 116527872) is N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide is NCc1cccc(NS(=O)(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide?
The InChIKey is CVQAUMJVANSRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-10-4-5-13(12(15)7-10)20(18,19)17-11-3-1-2-9(6-11)8-16/h1-7,17H,8,16H2.
What are the key properties of N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide?
N-[3-(aminomethyl)phenyl]-4-bromo-2-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 N-[3-(aminomethyl)phenyl]-4-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116527872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).