2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide

C13H17FN4O2S — CID 106083462

IUPAC2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(F)ccc1CN)c1ncc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-2-11(13-16-5-6-17-13)18-21(19,20)12-7-10(14)4-3-9(12)8-15/h3-7,11,18H,2,8,15H2,1H3,(H,16,17)
InChIKeyQUEHIOFRPAUQCE-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.44
Rot. Bonds6

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

2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide (PubChem CID 106083462) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide
PubChem CID106083462
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(F)ccc1CN)c1ncc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-2-11(13-16-5-6-17-13)18-21(19,20)12-7-10(14)4-3-9(12)8-15/h3-7,11,18H,2,8,15H2,1H3,(H,16,17)
InChIKeyQUEHIOFRPAUQCE-UHFFFAOYSA-N
XLogP1.44
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114141046
2-(aminomethyl)-5-fluoro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 106021137
2-(aminomethyl)-5-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061701
2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide
CID 106093811
3-(aminomethyl)-2,4-difluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085041
N-[1-(1H-imidazol-2-yl)propyl]-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106083463
2-(aminomethyl)-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015204
2-(aminomethyl)-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013682
2-(aminomethyl)-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 102920624
1-(3-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 114871866
N-[1-(4-butan-2-ylphenyl)propyl]-2,5-difluorobenzenesulfonamide
CID 22201214
2-(aminomethyl)-N-(2,6-dibromophenyl)-5-fluorobenzenesulfonamide
CID 106088872

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide (CID 106083462) is 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide is CCC(NS(=O)(=O)c1cc(F)ccc1CN)c1ncc[nH]1.
What is the InChIKey of 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
The InChIKey is QUEHIOFRPAUQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-2-11(13-16-5-6-17-13)18-21(19,20)12-7-10(14)4-3-9(12)8-15/h3-7,11,18H,2,8,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-fluoro-N-[1-(1H-imidazol-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 106083462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).