N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C29H34FN3O6S — CID 98432697

About N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98432697) has the molecular formula C29H34FN3O6S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98432697
• Molecular Formula: C29H34FN3O6S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.22
• IUPAC Name: N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)N(Cc2cnc(S(=O)(=O)Cc3ccccc3F)n2C[C@@H]2CCCO2)C[C@H]2CCCO2)cc1
• InChI: InChI=1S/C29H34FN3O6S/c1-37-24-12-10-21(11-13-24)28(34)32(18-25-7-4-14-38-25)17-23-16-31-29(33(23)19-26-8-5-15-39-26)40(35,36)20-22-6-2-3-9-27(22)30/h2-3,6,9-13,16,25-26H,4-5,7-8,14-15,17-20H2,1H3/t25-,26+/m1/s1
• InChIKey: FQUVDPGDWFQZPO-FTJBHMTQSA-N
• XLogP: 4.01
• TPSA: 99.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98432697) is N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1ccc(C(=O)N(Cc2cnc(S(=O)(=O)Cc3ccccc3F)n2C[C@@H]2CCCO2)C[C@H]2CCCO2)cc1.

What is the InChIKey of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is FQUVDPGDWFQZPO-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H34FN3O6S/c1-37-24-12-10-21(11-13-24)28(34)32(18-25-7-4-14-38-25)17-23-16-31-29(33(23)19-26-8-5-15-39-26)40(35,36)20-22-6-2-3-9-27(22)30/h2-3,6,9-13,16,25-26H,4-5,7-8,14-15,17-20H2,1H3/t25-,26+/m1/s1.

What are the key properties of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 571.67 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98432697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).