[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate

C29H34N4O6S — CID 69125966

About [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate

[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate (PubChem CID 69125966) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate
• PubChem CID: 69125966
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate
• SMILES: CCOC(=O)Oc1ccc2c(c1)ncn2CCC(C)(C)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H34N4O6S/c1-4-38-28(35)39-23-13-14-26-25(18-23)30-20-33(26)16-15-29(2,3)31-19-27(34)21-9-8-10-22(17-21)32-40(36,37)24-11-6-5-7-12-24/h5-14,17-18,20,27,31-32,34H,4,15-16,19H2,1-3H3
• InChIKey: HNFXFINIGXQBMX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?

The IUPAC name of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate (CID 69125966) is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate.

What is the SMILES notation for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?

The canonical SMILES for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate is CCOC(=O)Oc1ccc2c(c1)ncn2CCC(C)(C)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?

The InChIKey is HNFXFINIGXQBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-4-38-28(35)39-23-13-14-26-25(18-23)30-20-33(26)16-15-29(2,3)31-19-27(34)21-9-8-10-22(17-21)32-40(36,37)24-11-6-5-7-12-24/h5-14,17-18,20,27,31-32,34H,4,15-16,19H2,1-3H3.

What are the key properties of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate?

[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate has a molecular weight of 566.68 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate is sourced from PubChem (CID 69125966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).