2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate

C23H28BrN3O5S — CID 59442867

About 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate

2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 59442867) has the molecular formula C23H28BrN3O5S and a molecular weight of 538.46 g/mol. Its IUPAC name is 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
• PubChem CID: 59442867
• Molecular Formula: C23H28BrN3O5S
• Molecular Weight: 538.46 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCn2c(CCNC(=O)OC(C)(C)C)nc3ccc(Br)cc32)cc1
• InChI: InChI=1S/C23H28BrN3O5S/c1-16-5-8-18(9-6-16)33(29,30)31-14-13-27-20-15-17(24)7-10-19(20)26-21(27)11-12-25-22(28)32-23(2,3)4/h5-10,15H,11-14H2,1-4H3,(H,25,28)
• InChIKey: VYWIVBKWCPFNJB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate (CID 59442867) is 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2c(CCNC(=O)OC(C)(C)C)nc3ccc(Br)cc32)cc1.

What is the InChIKey of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?

The InChIKey is VYWIVBKWCPFNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O5S/c1-16-5-8-18(9-6-16)33(29,30)31-14-13-27-20-15-17(24)7-10-19(20)26-21(27)11-12-25-22(28)32-23(2,3)4/h5-10,15H,11-14H2,1-4H3,(H,25,28).

What are the key properties of 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?

2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 538.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59442867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).