N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C26H28FN3O4S — CID 93147083

IUPACN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESC=CCn1c(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H28FN3O4S/c1-2-14-30-23(16-28-26(30)35(32,33)19-20-7-4-3-5-8-20)17-29(18-24-9-6-15-34-24)25(31)21-10-12-22(27)13-11-21/h2-5,7-8,10-13,16,24H,1,6,9,14-15,17-19H2/t24-/m0/s1
InChIKeyQGHCLUKJVBVEHR-DEOSSOPVSA-N
MW497.59 g/mol
LogP4.00
Rot. Bonds10

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

N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93147083) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93147083
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESC=CCn1c(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H28FN3O4S/c1-2-14-30-23(16-28-26(30)35(32,33)19-20-7-4-3-5-8-20)17-29(18-24-9-6-15-34-24)25(31)21-10-12-22(27)13-11-21/h2-5,7-8,10-13,16,24H,1,6,9,14-15,17-19H2/t24-/m0/s1
InChIKeyQGHCLUKJVBVEHR-DEOSSOPVSA-N
XLogP4.00
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
1-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-(3-chlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93147391
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146648
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089
1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98436154
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 83280759
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-3-fluoro-N-prop-2-enylbenzamide
CID 42824507

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93147083) is N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is QGHCLUKJVBVEHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-2-14-30-23(16-28-26(30)35(32,33)19-20-7-4-3-5-8-20)17-29(18-24-9-6-15-34-24)25(31)21-10-12-22(27)13-11-21/h2-5,7-8,10-13,16,24H,1,6,9,14-15,17-19H2/t24-/m0/s1.
What are the key properties of N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 497.59 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93147083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).