3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide

C13H17FN4O2S — CID 107325891

IUPAC3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-8-5-11(14)12(15)9(2)13(8)21(19,20)18-4-3-10-6-16-7-17-10/h5-7,18H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyPGTIYUPEWVHASQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.27
Rot. Bonds5

About 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide

3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 107325891) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
PubChem CID107325891
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-8-5-11(14)12(15)9(2)13(8)21(19,20)18-4-3-10-6-16-7-17-10/h5-7,18H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyPGTIYUPEWVHASQ-UHFFFAOYSA-N
XLogP1.27
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 107328062
5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
CID 106066514
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzenesulfonamide
CID 65230879
3-amino-4-fluoro-2,6-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 107325821
3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 103051653
3-amino-4-fluoro-2,6-dimethyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 107325755
5-amino-2-ethoxy-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231475
2-bromo-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231327
2-amino-6-chloro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65230688
3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231599
3-amino-4-fluoro-2,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 107325579
3-amino-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107325687

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide (CID 107325891) is 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is PGTIYUPEWVHASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-8-5-11(14)12(15)9(2)13(8)21(19,20)18-4-3-10-6-16-7-17-10/h5-7,18H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide?
3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107325891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).