1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea

C26H38N4O4S — CID 93147268

About 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 93147268) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
• PubChem CID: 93147268
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
• SMILES: CCNC(=O)N(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1C1CCCCC1)C[C@@H]1CCCO1
• InChI: InChI=1S/C26H38N4O4S/c1-3-27-25(31)29(18-24-13-8-14-34-24)17-23-16-28-26(30(23)22-11-5-4-6-12-22)35(32,33)19-21-10-7-9-20(2)15-21/h7,9-10,15-16,22,24H,3-6,8,11-14,17-19H2,1-2H3,(H,27,31)/t24-/m0/s1
• InChIKey: IZSLMPJDVNROHD-DEOSSOPVSA-N
• XLogP: 4.38
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?

The IUPAC name of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 93147268) is 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea.

What is the SMILES notation for 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?

The canonical SMILES for 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea is CCNC(=O)N(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1C1CCCCC1)C[C@@H]1CCCO1.

What is the InChIKey of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?

The InChIKey is IZSLMPJDVNROHD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-3-27-25(31)29(18-24-13-8-14-34-24)17-23-16-28-26(30(23)22-11-5-4-6-12-22)35(32,33)19-21-10-7-9-20(2)15-21/h7,9-10,15-16,22,24H,3-6,8,11-14,17-19H2,1-2H3,(H,27,31)/t24-/m0/s1.

What are the key properties of 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?

1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 502.68 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-cyclohexyl-2-[(3-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 93147268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).