3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide

C30H36N4O6S — CID 118896595

About 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide

3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide (PubChem CID 118896595) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide
• PubChem CID: 118896595
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide
• SMILES: CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(OC/C=C/CCCN)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C30H36N4O6S/c1-4-16-38-22-11-9-13-24(18-22)40-29-21-28-27(33(2)30(35)34(28)3)20-26(29)32-41(36,37)25-14-10-12-23(19-25)39-17-8-6-5-7-15-31/h6,8-14,18-21,32H,4-5,7,15-17,31H2,1-3H3/b8-6+
• InChIKey: SRADTRZHOULYFH-SOFGYWHQSA-N
• XLogP: 4.93
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?

The IUPAC name of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide (CID 118896595) is 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?

The canonical SMILES for 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide is CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(OC/C=C/CCCN)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?

The InChIKey is SRADTRZHOULYFH-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-4-16-38-22-11-9-13-24(18-22)40-29-21-28-27(33(2)30(35)34(28)3)20-26(29)32-41(36,37)25-14-10-12-23(19-25)39-17-8-6-5-7-15-31/h6,8-14,18-21,32H,4-5,7,15-17,31H2,1-3H3/b8-6+.

What are the key properties of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?

3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 580.71 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118896595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).