[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate

C28H32N4O7S — CID 69125221

About [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate

[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate (PubChem CID 69125221) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate
• PubChem CID: 69125221
• Molecular Formula: C28H32N4O7S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.20
• IUPAC Name: [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate
• SMILES: COc1cc2c(cc1OC(=O)O)ncn2CCC(C)(C)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C28H32N4O7S/c1-28(2,12-13-32-18-29-22-15-26(39-27(34)35)25(38-3)16-23(22)32)30-17-24(33)19-8-7-9-20(14-19)31-40(36,37)21-10-5-4-6-11-21/h4-11,14-16,18,24,30-31,33H,12-13,17H2,1-3H3,(H,34,35)
• InChIKey: VVKKZNSWCOERIH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 152.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
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]-6-methoxybenzimidazol-5-yl] hydrogen carbonate?

The IUPAC name of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate (CID 69125221) is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate.

What is the SMILES notation for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate?

The canonical SMILES for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate is COc1cc2c(cc1OC(=O)O)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]-6-methoxybenzimidazol-5-yl] hydrogen carbonate?

The InChIKey is VVKKZNSWCOERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-28(2,12-13-32-18-29-22-15-26(39-27(34)35)25(38-3)16-23(22)32)30-17-24(33)19-8-7-9-20(14-19)31-40(36,37)21-10-5-4-6-11-21/h4-11,14-16,18,24,30-31,33H,12-13,17H2,1-3H3,(H,34,35).

What are the key properties of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate?

[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate has a molecular weight of 568.65 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 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]-6-methoxybenzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 69125221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).