N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide

C26H33N3O5S — CID 93146924

IUPACN-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccco1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H33N3O5S/c1-20(2)14-25(30)28(17-23-10-6-12-33-23)16-22-15-27-26(29(22)18-24-11-7-13-34-24)35(31,32)19-21-8-4-3-5-9-21/h3-6,8-10,12,15,20,24H,7,11,13-14,16-19H2,1-2H3/t24-/m0/s1
InChIKeyYQLHXIWZDKRGLU-DEOSSOPVSA-N
MW499.63 g/mol
LogP4.20
Rot. Bonds11

About N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide

N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide (PubChem CID 93146924) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
PubChem CID93146924
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccco1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H33N3O5S/c1-20(2)14-25(30)28(17-23-10-6-12-33-23)16-22-15-27-26(29(22)18-24-11-7-13-34-24)35(31,32)19-21-8-4-3-5-9-21/h3-6,8-10,12,15,20,24H,7,11,13-14,16-19H2,1-2H3/t24-/m0/s1
InChIKeyYQLHXIWZDKRGLU-DEOSSOPVSA-N
XLogP4.20
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
CID 93146989
1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea
CID 93147343
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
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-benzylsulfonylimidazol-4-yl)methyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 83277424
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93149419
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 93146906
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-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylpropanamide
CID 93146782

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The IUPAC name of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide (CID 93146924) is N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The canonical SMILES for N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide is CC(C)CC(=O)N(Cc1ccco1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The InChIKey is YQLHXIWZDKRGLU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-20(2)14-25(30)28(17-23-10-6-12-33-23)16-22-15-27-26(29(22)18-24-11-7-13-34-24)35(31,32)19-21-8-4-3-5-9-21/h3-6,8-10,12,15,20,24H,7,11,13-14,16-19H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide has a molecular weight of 499.63 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide is sourced from PubChem (CID 93146924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).