4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide

C33H28N2O3S2 — CID 144778813

About 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide (PubChem CID 144778813) has the molecular formula C33H28N2O3S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
• PubChem CID: 144778813
• Molecular Formula: C33H28N2O3S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.15
• IUPAC Name: 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
• SMILES: C=C/C(=C\C=C/C)Oc1ccc(S(=O)(=O)Nc2cc(Sc3cccc4cccnc34)c(C)c3ccccc23)cc1
• InChI: InChI=1S/C33H28N2O3S2/c1-4-6-13-25(5-2)38-26-17-19-27(20-18-26)40(36,37)35-30-22-32(23(3)28-14-7-8-15-29(28)30)39-31-16-9-11-24-12-10-21-34-33(24)31/h4-22,35H,2H2,1,3H3/b6-4-,25-13+
• InChIKey: NXYUIZOMLNHPLZ-HTSKZVBYSA-N
• XLogP: 8.67
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?

The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide (CID 144778813) is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide is C=C/C(=C\C=C/C)Oc1ccc(S(=O)(=O)Nc2cc(Sc3cccc4cccnc34)c(C)c3ccccc23)cc1.

What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?

The InChIKey is NXYUIZOMLNHPLZ-HTSKZVBYSA-N. The full InChI is InChI=1S/C33H28N2O3S2/c1-4-6-13-25(5-2)38-26-17-19-27(20-18-26)40(36,37)35-30-22-32(23(3)28-14-7-8-15-29(28)30)39-31-16-9-11-24-12-10-21-34-33(24)31/h4-22,35H,2H2,1,3H3/b6-4-,25-13+.

What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide?

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide has a molecular weight of 564.73 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-(4-methyl-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 144778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).