N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C30H30FN3O4S — CID 98237808

IUPACN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1ccccc1F)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C[C@H]1CCCO1
InChIInChI=1S/C30H30FN3O4S/c31-28-16-8-7-15-27(28)29(35)33(21-26-14-9-17-38-26)20-25-18-32-30(34(25)19-23-10-3-1-4-11-23)39(36,37)22-24-12-5-2-6-13-24/h1-8,10-13,15-16,18,26H,9,14,17,19-22H2/t26-/m1/s1
InChIKeyQBXNGDAOFINUFS-AREMUKBSSA-N
MW547.65 g/mol
LogP4.87
Rot. Bonds10

About N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98237808) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID98237808
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC NameN-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1ccccc1F)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C[C@H]1CCCO1
InChIInChI=1S/C30H30FN3O4S/c31-28-16-8-7-15-27(28)29(35)33(21-26-14-9-17-38-26)20-25-18-32-30(34(25)19-23-10-3-1-4-11-23)39(36,37)22-24-12-5-2-6-13-24/h1-8,10-13,15-16,18,26H,9,14,17,19-22H2/t26-/m1/s1
InChIKeyQBXNGDAOFINUFS-AREMUKBSSA-N
XLogP4.87
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98182598
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
1-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98436154
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93146655
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93147083
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98237783
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182587
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98182660
N-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42825449
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
CID 93146989

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98237808) is N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(c1ccccc1F)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C[C@H]1CCCO1.
What is the InChIKey of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is QBXNGDAOFINUFS-AREMUKBSSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c31-28-16-8-7-15-27(28)29(35)33(21-26-14-9-17-38-26)20-25-18-32-30(34(25)19-23-10-3-1-4-11-23)39(36,37)22-24-12-5-2-6-13-24/h1-8,10-13,15-16,18,26H,9,14,17,19-22H2/t26-/m1/s1.
What are the key properties of N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 547.65 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98237808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).