4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide

C17H16FN3O2S — CID 95176032

IUPAC4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-13-10-15(18)4-7-17(13)24(22,23)20-11-14-2-5-16(6-3-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3
InChIKeyPHTJMWIUGGLFQO-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.80
Rot. Bonds5

About 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide

4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide (PubChem CID 95176032) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide
PubChem CID95176032
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-13-10-15(18)4-7-17(13)24(22,23)20-11-14-2-5-16(6-3-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3
InChIKeyPHTJMWIUGGLFQO-UHFFFAOYSA-N
XLogP2.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 100691010
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]benzenesulfonamide
CID 99951065
4-fluoro-2-methyl-N-(quinoxalin-6-ylmethyl)benzenesulfonamide
CID 110672303
2,4-difluoro-N-(4-imidazol-1-ylphenyl)benzenesulfonamide
CID 3671490
2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229813
methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate
CID 95176031
3-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-4-methylaniline
CID 43229429
2,5-difluoro-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide
CID 22205165
4-fluoro-2-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]benzenesulfonamide
CID 84599040
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methylbenzenesulfonamide
CID 47958616
3-fluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 17441104

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide (CID 95176032) is 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is PHTJMWIUGGLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-13-10-15(18)4-7-17(13)24(22,23)20-11-14-2-5-16(6-3-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3.
What are the key properties of 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide?
4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 345.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 95176032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).