[1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

C29H29F3N4O7S — CID 91612196

About [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

[1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 91612196) has the molecular formula C29H29F3N4O7S and a molecular weight of 634.63 g/mol. Its IUPAC name is [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 91612196
• Molecular Formula: C29H29F3N4O7S
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.17
• IUPAC Name: [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)(CCn1c(=O)[nH]c2cc(OC=O)ccc21)NCC(OC(=O)C(F)(F)F)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H29F3N4O7S/c1-28(2,13-14-36-24-12-11-21(42-18-37)16-23(24)34-27(36)39)33-17-25(43-26(38)29(30,31)32)19-7-6-8-20(15-19)35-44(40,41)22-9-4-3-5-10-22/h3-12,15-16,18,25,33,35H,13-14,17H2,1-2H3,(H,34,39)
• InChIKey: VGNLFJQLWGHVNS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 148.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (CID 91612196) is [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is CC(C)(CCn1c(=O)[nH]c2cc(OC=O)ccc21)NCC(OC(=O)C(F)(F)F)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is VGNLFJQLWGHVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O7S/c1-28(2,13-14-36-24-12-11-21(42-18-37)16-23(24)34-27(36)39)33-17-25(43-26(38)29(30,31)32)19-7-6-8-20(15-19)35-44(40,41)22-9-4-3-5-10-22/h3-12,15-16,18,25,33,35H,13-14,17H2,1-2H3,(H,34,39).

What are the key properties of [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

[1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 634.63 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(benzenesulfonamido)phenyl]-2-[[4-(5-formyloxy-2-oxo-3H-benzimidazol-1-yl)-2-methylbutan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91612196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).