2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C29H37N3O4S — CID 93148132

IUPAC2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3C)n2CC(C)C)c1
InChIInChI=1S/C29H37N3O4S/c1-21(2)17-32-25(16-30-29(32)37(34,35)20-24-11-7-9-22(3)15-24)18-31(19-26-12-8-14-36-26)28(33)27-13-6-5-10-23(27)4/h5-7,9-11,13,15-16,21,26H,8,12,14,17-20H2,1-4H3/t26-/m0/s1
InChIKeyRDOUJGFPAFOUCE-SANMLTNESA-N
MW523.70 g/mol
LogP4.95
Rot. Bonds10

About 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93148132) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93148132
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3C)n2CC(C)C)c1
InChIInChI=1S/C29H37N3O4S/c1-21(2)17-32-25(16-30-29(32)37(34,35)20-24-11-7-9-22(3)15-24)18-31(19-26-12-8-14-36-26)28(33)27-13-6-5-10-23(27)4/h5-7,9-11,13,15-16,21,26H,8,12,14,17-20H2,1-4H3/t26-/m0/s1
InChIKeyRDOUJGFPAFOUCE-SANMLTNESA-N
XLogP4.95
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93148241
1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
CID 93148242
N-cyclopropyl-2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280546
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42824317
N-[(2-benzylsulfonyl-3-cyclopropylimidazol-4-yl)methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93146655
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
N-(2-methoxyethyl)-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83287436
N-[[2-benzylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-ethyl-2-methylbenzamide
CID 93146989
1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-ethyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93147414
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93148170
N-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93146662
1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93147273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93148132) is 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is Cc1cccc(CS(=O)(=O)c2ncc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3C)n2CC(C)C)c1.
What is the InChIKey of 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is RDOUJGFPAFOUCE-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-21(2)17-32-25(16-30-29(32)37(34,35)20-24-11-7-9-22(3)15-24)18-31(19-26-12-8-14-36-26)28(33)27-13-6-5-10-23(27)4/h5-7,9-11,13,15-16,21,26H,8,12,14,17-20H2,1-4H3/t26-/m0/s1.
What are the key properties of 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 523.70 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93148132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).