4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C33H31N3O7S — CID 46239628

About 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 46239628) has the molecular formula C33H31N3O7S and a molecular weight of 613.69 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 46239628
• Molecular Formula: C33H31N3O7S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.19
• IUPAC Name: 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc4c(c3)OCO4)ccc2c1
• InChI: InChI=1S/C33H31N3O7S/c1-21-15-33(35-43-21)36-44(38,39)29-12-8-26(9-13-29)34-30(25-7-14-31-32(18-25)42-20-41-31)19-27(37)10-4-22-3-5-24-17-28(40-2)11-6-23(24)16-22/h3,5-9,11-18,30,34H,4,10,19-20H2,1-2H3,(H,35,36)
• InChIKey: UEHNEMDCQGNQTG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 128.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 46239628) is 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc4c(c3)OCO4)ccc2c1.

What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is UEHNEMDCQGNQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O7S/c1-21-15-33(35-43-21)36-44(38,39)29-12-8-26(9-13-29)34-30(25-7-14-31-32(18-25)42-20-41-31)19-27(37)10-4-22-3-5-24-17-28(40-2)11-6-23(24)16-22/h3,5-9,11-18,30,34H,4,10,19-20H2,1-2H3,(H,35,36).

What are the key properties of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 613.69 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 46239628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).