1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea

C23H32N4O4S — CID 93147362

About 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea

1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea (PubChem CID 93147362) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
• PubChem CID: 93147362
• Molecular Formula: C23H32N4O4S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.21
• IUPAC Name: 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@H]1CCCO1)C1CC1
• InChI: InChI=1S/C23H32N4O4S/c1-17(2)25-22(28)26(19-10-11-19)14-20-13-24-23(27(20)15-21-9-6-12-31-21)32(29,30)16-18-7-4-3-5-8-18/h3-5,7-8,13,17,19,21H,6,9-12,14-16H2,1-2H3,(H,25,28)/t21-/m1/s1
• InChIKey: GRHVJISYZQREIR-OAQYLSRUSA-N
• XLogP: 3.12
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea?

The IUPAC name of 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea (CID 93147362) is 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea.

What is the SMILES notation for 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea?

The canonical SMILES for 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@H]1CCCO1)C1CC1.

What is the InChIKey of 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea?

The InChIKey is GRHVJISYZQREIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-17(2)25-22(28)26(19-10-11-19)14-20-13-24-23(27(20)15-21-9-6-12-31-21)32(29,30)16-18-7-4-3-5-8-18/h3-5,7-8,13,17,19,21H,6,9-12,14-16H2,1-2H3,(H,25,28)/t21-/m1/s1.

What are the key properties of 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea?

1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea has a molecular weight of 460.60 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea is sourced from PubChem (CID 93147362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).