N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide

C26H31N3O4S — CID 93146989

IUPACN-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
SMILESCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C(=O)c1ccccc1C
InChIInChI=1S/C26H31N3O4S/c1-3-28(25(30)24-14-8-7-10-20(24)2)17-22-16-27-26(29(22)18-23-13-9-15-33-23)34(31,32)19-21-11-5-4-6-12-21/h4-8,10-12,14,16,23H,3,9,13,15,17-19H2,1-2H3/t23-/m0/s1
InChIKeyAIBQCBZGCZXFIX-QHCPKHFHSA-N
MW481.62 g/mol
LogP4.01
Rot. Bonds9

About N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide

N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide (PubChem CID 93146989) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide.

Molecular Properties

Compound NameN-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
PubChem CID93146989
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
SMILESCCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C(=O)c1ccccc1C
InChIInChI=1S/C26H31N3O4S/c1-3-28(25(30)24-14-8-7-10-20(24)2)17-22-16-27-26(29(22)18-23-13-9-15-33-23)34(31,32)19-21-11-5-4-6-12-21/h4-8,10-12,14,16,23H,3,9,13,15,17-19H2,1-2H3/t23-/m0/s1
InChIKeyAIBQCBZGCZXFIX-QHCPKHFHSA-N
XLogP4.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylbenzamide
CID 93146857
N-[[2-benzylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-3-chloro-N-ethylbenzamide
CID 83282315
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93146655
N-[[2-[(4-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824484
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93148132
N-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98237808
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362
1-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-tert-butyl-1-propan-2-ylurea
CID 93147343
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-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 93146924

Frequently Asked Questions

What is the IUPAC name of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide?
The IUPAC name of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide (CID 93146989) is N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide.
What is the SMILES notation for N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide?
The canonical SMILES for N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide is CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C(=O)c1ccccc1C.
What is the InChIKey of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide?
The InChIKey is AIBQCBZGCZXFIX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-3-28(25(30)24-14-8-7-10-20(24)2)17-22-16-27-26(29(22)18-23-13-9-15-33-23)34(31,32)19-21-11-5-4-6-12-21/h4-8,10-12,14,16,23H,3,9,13,15,17-19H2,1-2H3/t23-/m0/s1.
What are the key properties of N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide?
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide has a molecular weight of 481.62 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-ethyl-2-methylbenzamide is sourced from PubChem (CID 93146989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).