3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide

C20H20FN3O3S — CID 78877050

IUPAC3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1nccn1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c21-17-6-8-18(9-7-17)23-20(25)10-13-28(26,27)15-19-22-11-12-24(19)14-16-4-2-1-3-5-16/h1-9,11-12H,10,13-15H2,(H,23,25)
InChIKeyZLPJAWVQDMLLCO-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.01
Rot. Bonds8

About 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide

3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide (PubChem CID 78877050) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide
PubChem CID78877050
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1nccn1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c21-17-6-8-18(9-7-17)23-20(25)10-13-28(26,27)15-19-22-11-12-24(19)14-16-4-2-1-3-5-16/h1-9,11-12H,10,13-15H2,(H,23,25)
InChIKeyZLPJAWVQDMLLCO-UHFFFAOYSA-N
XLogP3.01
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(2-fluorophenyl)acetamide
CID 78876781
4-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 78877702
1-benzyl-2-(2-methoxyethylsulfonylmethyl)imidazole
CID 86989667
3-benzylsulfonyl-N-(3,5-difluorophenyl)propanamide
CID 7354611
2-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(5-fluoro-2-methylphenyl)propanamide
CID 78877155
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 134039558
1-benzyl-2-[(2-methylphenyl)methylsulfonylmethyl]imidazole
CID 86989671
2-[2-(aminomethyl)imidazol-1-yl]-N-(4-fluorophenyl)acetamide
CID 55048330
3-(4-fluorophenyl)sulfonyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]butanamide
CID 86904048
2-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(2-methoxyphenyl)propanamide
CID 78876975
2-[2-(ethylaminomethyl)imidazol-1-yl]-N-(4-fluorophenyl)acetamide
CID 62223733
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide (CID 78877050) is 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide is O=C(CCS(=O)(=O)Cc1nccn1Cc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is ZLPJAWVQDMLLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-17-6-8-18(9-7-17)23-20(25)10-13-28(26,27)15-19-22-11-12-24(19)14-16-4-2-1-3-5-16/h1-9,11-12H,10,13-15H2,(H,23,25).
What are the key properties of 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide?
3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 401.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylimidazol-2-yl)methylsulfonyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 78877050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).