2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide

C13H16FN3O4S — CID 35309403

IUPAC2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)NCCn2ccnc2)cc1OC
InChIInChI=1S/C13H16FN3O4S/c1-20-11-7-10(14)13(8-12(11)21-2)22(18,19)16-4-6-17-5-3-15-9-17/h3,5,7-9,16H,4,6H2,1-2H3
InChIKeyPSYXULFEDZSRJG-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.02
Rot. Bonds7

About 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide

2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 35309403) has the molecular formula C13H16FN3O4S and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID35309403
Molecular FormulaC13H16FN3O4S
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)NCCn2ccnc2)cc1OC
InChIInChI=1S/C13H16FN3O4S/c1-20-11-7-10(14)13(8-12(11)21-2)22(18,19)16-4-6-17-5-3-15-9-17/h3,5,7-9,16H,4,6H2,1-2H3
InChIKeyPSYXULFEDZSRJG-UHFFFAOYSA-N
XLogP1.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
4-amino-N-(2-imidazol-1-ylethyl)-2-methoxybenzenesulfonamide
CID 61325918
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
2-fluoro-4,5-dimethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 35320406
2-fluoro-4,5-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 35292091
2-fluoro-4,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605994
2-(aminomethyl)-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018063
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
4-(2-imidazol-1-ylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328610
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide (CID 35309403) is 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(F)c(S(=O)(=O)NCCn2ccnc2)cc1OC.
What is the InChIKey of 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is PSYXULFEDZSRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4S/c1-20-11-7-10(14)13(8-12(11)21-2)22(18,19)16-4-6-17-5-3-15-9-17/h3,5,7-9,16H,4,6H2,1-2H3.
What are the key properties of 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide?
2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 329.35 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 35309403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).