N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide

C29H31N5O4S — CID 22466854

About N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide

N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide (PubChem CID 22466854) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide
• PubChem CID: 22466854
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide
• SMILES: CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(CNS(C)(=O)=O)c1
• InChI: InChI=1S/C29H31N5O4S/c1-29(26-13-6-11-24-10-3-4-12-25(24)26)27(35)33(16-7-15-32-17-14-30-21-32)28(36)34(29)20-23-9-5-8-22(18-23)19-31-39(2,37)38/h3-6,8-14,17-18,21,31H,7,15-16,19-20H2,1-2H3
• InChIKey: BIHDOYKIKJUQTP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide (CID 22466854) is N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(CNS(C)(=O)=O)c1.

What is the InChIKey of N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?

The InChIKey is BIHDOYKIKJUQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-29(26-13-6-11-24-10-3-4-12-25(24)26)27(35)33(16-7-15-32-17-14-30-21-32)28(36)34(29)20-23-9-5-8-22(18-23)19-31-39(2,37)38/h3-6,8-14,17-18,21,31H,7,15-16,19-20H2,1-2H3.

What are the key properties of N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide?

N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide has a molecular weight of 545.67 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 22466854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).