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

C32H29Cl2N3O5S — CID 46239723

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

4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 46239723) has the molecular formula C32H29Cl2N3O5S and a molecular weight of 638.57 g/mol. Its IUPAC name is 4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 46239723
• Molecular Formula: C32H29Cl2N3O5S
• Molecular Weight: 638.57 g/mol
• Exact Mass: 637.12
• IUPAC Name: 4-[[1-(3,4-dichlorophenyl)-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)c3ccc(Cl)c(Cl)c3)ccc2c1
• InChI: InChI=1S/C32H29Cl2N3O5S/c1-20-15-32(36-42-20)37-43(39,40)28-12-8-25(9-13-28)35-31(24-7-14-29(33)30(34)18-24)19-26(38)10-4-21-3-5-23-17-27(41-2)11-6-22(23)16-21/h3,5-9,11-18,31,35H,4,10,19H2,1-2H3,(H,36,37)
• InChIKey: MQEWXLXNPFYGFW-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.57
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 46239723) is 4-[[1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 4-[[1-(3,4-dichlorophenyl)-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)c3ccc(Cl)c(Cl)c3)ccc2c1.

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

The InChIKey is MQEWXLXNPFYGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O5S/c1-20-15-32(36-42-20)37-43(39,40)28-12-8-25(9-13-28)35-31(24-7-14-29(33)30(34)18-24)19-26(38)10-4-21-3-5-23-17-27(41-2)11-6-22(23)16-21/h3,5-9,11-18,31,35H,4,10,19H2,1-2H3,(H,36,37).

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

4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 638.57 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 46239723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).