2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide

C32H37Cl2N5O5S — CID 58601601

About 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide

2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide (PubChem CID 58601601) has the molecular formula C32H37Cl2N5O5S and a molecular weight of 674.65 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide
• PubChem CID: 58601601
• Molecular Formula: C32H37Cl2N5O5S
• Molecular Weight: 674.65 g/mol
• Exact Mass: 673.19
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNS(C)(=O)=O)N(CCN(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C32H37Cl2N5O5S/c1-5-44-24-13-11-23(12-14-24)39-31(36-28-9-7-6-8-25(28)32(39)41)29(16-17-35-45(4,42)43)38(19-18-37(2)3)30(40)21-22-10-15-26(33)27(34)20-22/h6-15,20,29,35H,5,16-19,21H2,1-4H3
• InChIKey: GXHYOFHWDLETBR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide (CID 58601601) is 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide is CCOc1ccc(-n2c(C(CCNS(C)(=O)=O)N(CCN(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide?

The InChIKey is GXHYOFHWDLETBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O5S/c1-5-44-24-13-11-23(12-14-24)39-31(36-28-9-7-6-8-25(28)32(39)41)29(16-17-35-45(4,42)43)38(19-18-37(2)3)30(40)21-22-10-15-26(33)27(34)20-22/h6-15,20,29,35H,5,16-19,21H2,1-4H3.

What are the key properties of 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide?

2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide has a molecular weight of 674.65 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methanesulfonamido)propyl]acetamide is sourced from PubChem (CID 58601601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).