4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide

C13H17FN4O2S — CID 106018108

IUPAC4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCn2ccnc2)ccc1F
InChIInChI=1S/C13H17FN4O2S/c1-15-9-11-8-12(2-3-13(11)14)21(19,20)17-5-7-18-6-4-16-10-18/h2-4,6,8,10,15,17H,5,7,9H2,1H3
InChIKeyFRKSWPYSDQEAMQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.72
Rot. Bonds7

About 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide

4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106018108) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106018108
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCn2ccnc2)ccc1F
InChIInChI=1S/C13H17FN4O2S/c1-15-9-11-8-12(2-3-13(11)14)21(19,20)17-5-7-18-6-4-16-10-18/h2-4,6,8,10,15,17H,5,7,9H2,1H3
InChIKeyFRKSWPYSDQEAMQ-UHFFFAOYSA-N
XLogP0.72
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018089
3-(aminomethyl)-4-chloro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018159
N-[2-(diethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106034867
N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032493
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018152
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
3-amino-4-hydroxy-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324481
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106018081
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide (CID 106018108) is 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCCn2ccnc2)ccc1F.
What is the InChIKey of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is FRKSWPYSDQEAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-15-9-11-8-12(2-3-13(11)14)21(19,20)17-5-7-18-6-4-16-10-18/h2-4,6,8,10,15,17H,5,7,9H2,1H3.
What are the key properties of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide?
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106018108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).