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

C13H17FN4O2S — CID 106066514

IUPAC5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-9-12(14)4-10(6-15)5-13(9)21(19,20)18-3-2-11-7-16-8-17-11/h4-5,7-8,18H,2-3,6,15H2,1H3,(H,16,17)
InChIKeySZRJPQLTYUSEMV-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.84
Rot. Bonds6

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

5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 106066514) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID106066514
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-9-12(14)4-10(6-15)5-13(9)21(19,20)18-3-2-11-7-16-8-17-11/h4-5,7-8,18H,2-3,6,15H2,1H3,(H,16,17)
InChIKeySZRJPQLTYUSEMV-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107325891
4-(aminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231853
5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106411399
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106049882
4-(aminomethyl)-2-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 106069704
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966
3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 103051653
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231192
5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
2-bromo-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231327
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 65232447

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide (CID 106066514) is 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide is Cc1c(F)cc(CN)cc1S(=O)(=O)NCCc1cnc[nH]1.
What is the InChIKey of 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is SZRJPQLTYUSEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-9-12(14)4-10(6-15)5-13(9)21(19,20)18-3-2-11-7-16-8-17-11/h4-5,7-8,18H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106066514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).