N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

C28H32FN3O5S — CID 42824484

IUPACN-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(c1ccccc1)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1CC1CCCO1)CC1CCCO1
InChIInChI=1S/C28H32FN3O5S/c29-23-12-10-21(11-13-23)20-38(34,35)28-30-16-24(32(28)19-26-9-5-15-37-26)17-31(18-25-8-4-14-36-25)27(33)22-6-2-1-3-7-22/h1-3,6-7,10-13,16,25-26H,4-5,8-9,14-15,17-20H2
InChIKeyQAEAHJKMGYSCNZ-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.00
Rot. Bonds10

About N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42824484) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID42824484
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC NameN-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(c1ccccc1)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1CC1CCCO1)CC1CCCO1
InChIInChI=1S/C28H32FN3O5S/c29-23-12-10-21(11-13-23)20-38(34,35)28-30-16-24(32(28)19-26-9-5-15-37-26)17-31(18-25-8-4-14-36-25)27(33)22-6-2-1-3-7-22/h1-3,6-7,10-13,16,25-26H,4-5,8-9,14-15,17-20H2
InChIKeyQAEAHJKMGYSCNZ-UHFFFAOYSA-N
XLogP4.00
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
N-[(2-benzylsulfonyl-3-prop-2-enylimidazol-4-yl)methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93147083
N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylbenzamide
CID 93146857
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide
CID 42824466
3-chloro-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 98182089
N-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98432697
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
CID 83279471
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
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
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 93148248

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 42824484) is N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is O=C(c1ccccc1)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1CC1CCCO1)CC1CCCO1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is QAEAHJKMGYSCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c29-23-12-10-21(11-13-23)20-38(34,35)28-30-16-24(32(28)19-26-9-5-15-37-26)17-31(18-25-8-4-14-36-25)27(33)22-6-2-1-3-7-22/h1-3,6-7,10-13,16,25-26H,4-5,8-9,14-15,17-20H2.
What are the key properties of N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 541.65 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).