3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide

C12H14BrFN4O2S — CID 106085043

IUPAC3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(Br)cc(CN)c1F)c1ncc[nH]1
InChIInChI=1S/C12H14BrFN4O2S/c1-7(12-16-2-3-17-12)18-21(19,20)10-5-9(13)4-8(6-15)11(10)14/h2-5,7,18H,6,15H2,1H3,(H,16,17)
InChIKeyJQCDSMJCPCTVTF-UHFFFAOYSA-N
MW377.24 g/mol
LogP1.81
Rot. Bonds5

About 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide

3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 106085043) has the molecular formula C12H14BrFN4O2S and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
PubChem CID106085043
Molecular FormulaC12H14BrFN4O2S
Molecular Weight377.24 g/mol
Exact Mass376.00
IUPAC Name3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(Br)cc(CN)c1F)c1ncc[nH]1
InChIInChI=1S/C12H14BrFN4O2S/c1-7(12-16-2-3-17-12)18-21(19,20)10-5-9(13)4-8(6-15)11(10)14/h2-5,7,18H,6,15H2,1H3,(H,16,17)
InChIKeyJQCDSMJCPCTVTF-UHFFFAOYSA-N
XLogP1.81
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753
3-(aminomethyl)-2,4-difluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085041
2-amino-5-bromo-4-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106492105
5-amino-4-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 116530663
5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 114626241
2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide
CID 106083462
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 106071278
2-(aminomethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-4-methylthiophene-3-sulfonamide
CID 106085015
3-(aminomethyl)-5-bromo-2-fluoro-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 106073213
N-[1-(1H-imidazol-2-yl)ethyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084997
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080886
3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 114626240

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide (CID 106085043) is 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(Br)cc(CN)c1F)c1ncc[nH]1.
What is the InChIKey of 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is JQCDSMJCPCTVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O2S/c1-7(12-16-2-3-17-12)18-21(19,20)10-5-9(13)4-8(6-15)11(10)14/h2-5,7,18H,6,15H2,1H3,(H,16,17).
What are the key properties of 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide?
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 377.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106085043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).