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

C27H29ClN4O6S — CID 69128559

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

[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate (PubChem CID 69128559) has the molecular formula C27H29ClN4O6S and a molecular weight of 573.07 g/mol. Its IUPAC name is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
• PubChem CID: 69128559
• Molecular Formula: C27H29ClN4O6S
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.15
• IUPAC Name: [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
• SMILES: CC(C)(CCn1cnc2cc(OC(=O)O)c(Cl)cc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C27H29ClN4O6S/c1-27(2,11-12-32-17-29-22-15-25(38-26(34)35)21(28)14-23(22)32)30-16-24(33)18-7-6-8-19(13-18)31-39(36,37)20-9-4-3-5-10-20/h3-10,13-15,17,24,30-31,33H,11-12,16H2,1-2H3,(H,34,35)
• InChIKey: FFRZYLCKDSRERN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 142.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-chlorobenzimidazol-5-yl] hydrogen carbonate?

The IUPAC name of [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate (CID 69128559) is [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate.

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

The canonical SMILES for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate is CC(C)(CCn1cnc2cc(OC(=O)O)c(Cl)cc21)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-chlorobenzimidazol-5-yl] hydrogen carbonate?

The InChIKey is FFRZYLCKDSRERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6S/c1-27(2,11-12-32-17-29-22-15-25(38-26(34)35)21(28)14-23(22)32)30-16-24(33)18-7-6-8-19(13-18)31-39(36,37)20-9-4-3-5-10-20/h3-10,13-15,17,24,30-31,33H,11-12,16H2,1-2H3,(H,34,35).

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

[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate has a molecular weight of 573.07 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 69128559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).