tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate

C28H39N3O4S2 — CID 91415654

About tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate

tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 91415654) has the molecular formula C28H39N3O4S2 and a molecular weight of 545.77 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
• PubChem CID: 91415654
• Molecular Formula: C28H39N3O4S2
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.24
• IUPAC Name: tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
• SMILES: CCCCS(=O)(=O)N(CCCSc1nc2ccccc2n1CC(=O)OC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H39N3O4S2/c1-5-6-21-37(33,34)30(19-17-23-13-8-7-9-14-23)18-12-20-36-27-29-24-15-10-11-16-25(24)31(27)22-26(32)35-28(2,3)4/h7-11,13-16H,5-6,12,17-22H2,1-4H3
• InChIKey: FKHXSRUYFSUGQX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate (CID 91415654) is tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate is CCCCS(=O)(=O)N(CCCSc1nc2ccccc2n1CC(=O)OC(C)(C)C)CCc1ccccc1.

What is the InChIKey of tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The InChIKey is FKHXSRUYFSUGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S2/c1-5-6-21-37(33,34)30(19-17-23-13-8-7-9-14-23)18-12-20-36-27-29-24-15-10-11-16-25(24)31(27)22-26(32)35-28(2,3)4/h7-11,13-16H,5-6,12,17-22H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 545.77 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 91415654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).