N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide

C24H24FN3O3S — CID 42824507

IUPACN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-3-13-27(23(29)20-11-8-12-21(25)15-20)17-22-16-26-24(28(22)14-4-2)32(30,31)18-19-9-6-5-7-10-19/h3-12,15-16H,1-2,13-14,17-18H2
InChIKeyXLMYENYXBDRCCN-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.01
Rot. Bonds10

About N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide (PubChem CID 42824507) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
PubChem CID42824507
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-3-13-27(23(29)20-11-8-12-21(25)15-20)17-22-16-26-24(28(22)14-4-2)32(30,31)18-19-9-6-5-7-10-19/h3-12,15-16H,1-2,13-14,17-18H2
InChIKeyXLMYENYXBDRCCN-UHFFFAOYSA-N
XLogP4.01
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-benzyl-2-[(2-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42825509
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42825484
3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 42824472
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93147083
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 83280762
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 42824502
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 42824494
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42824354
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-N-[2-(dimethylamino)ethyl]-2-methoxyacetamide
CID 83283057
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-chloro-N-(cyclopropylmethyl)benzamide
CID 42825476

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide (CID 42824507) is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide is C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide?
The InChIKey is XLMYENYXBDRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-3-13-27(23(29)20-11-8-12-21(25)15-20)17-22-16-26-24(28(22)14-4-2)32(30,31)18-19-9-6-5-7-10-19/h3-12,15-16H,1-2,13-14,17-18H2.
What are the key properties of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide?
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide has a molecular weight of 453.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 42824507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).