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

C27H39N3O4S — CID 93148170

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

N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide (PubChem CID 93148170) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
• PubChem CID: 93148170
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
• SMILES: Cc1ccccc1CS(=O)(=O)c1ncc(CN(C[C@@H]2CCCO2)C(=O)C2CCCC2)n1CC(C)C
• InChI: InChI=1S/C27H39N3O4S/c1-20(2)16-30-24(15-28-27(30)35(32,33)19-23-12-5-4-9-21(23)3)17-29(18-25-13-8-14-34-25)26(31)22-10-6-7-11-22/h4-5,9,12,15,20,22,25H,6-8,10-11,13-14,16-19H2,1-3H3/t25-/m0/s1
• InChIKey: HEWLKIQQVBNGLB-VWLOTQADSA-N
• XLogP: 4.52
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?

The IUPAC name of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide (CID 93148170) is N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?

The canonical SMILES for N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide is Cc1ccccc1CS(=O)(=O)c1ncc(CN(C[C@@H]2CCCO2)C(=O)C2CCCC2)n1CC(C)C.

What is the InChIKey of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?

The InChIKey is HEWLKIQQVBNGLB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-20(2)16-30-24(15-28-27(30)35(32,33)19-23-12-5-4-9-21(23)3)17-29(18-25-13-8-14-34-25)26(31)22-10-6-7-11-22/h4-5,9,12,15,20,22,25H,6-8,10-11,13-14,16-19H2,1-3H3/t25-/m0/s1.

What are the key properties of N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?

N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide has a molecular weight of 501.69 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 93148170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).