N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

C26H37ClN4O5S — CID 143632490

About N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (PubChem CID 143632490) has the molecular formula C26H37ClN4O5S and a molecular weight of 553.13 g/mol. Its IUPAC name is N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
• PubChem CID: 143632490
• Molecular Formula: C26H37ClN4O5S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(OCCN(C)C)c(Cl)c2)c(C)c1
• InChI: InChI=1S/C26H37ClN4O5S/c1-18-12-21(35-7)13-19(2)26(18)37(34)31(6)17-24(32)28-15-25(33)30(5)16-20-8-9-23(22(27)14-20)36-11-10-29(3)4/h8-9,12-14H,10-11,15-17H2,1-7H3,(H,28,32)
• InChIKey: DXZZQDRXCNDTBG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

The IUPAC name of N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (CID 143632490) is N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.

What is the SMILES notation for N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

The canonical SMILES for N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(OCCN(C)C)c(Cl)c2)c(C)c1.

What is the InChIKey of N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

The InChIKey is DXZZQDRXCNDTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O5S/c1-18-12-21(35-7)13-19(2)26(18)37(34)31(6)17-24(32)28-15-25(33)30(5)16-20-8-9-23(22(27)14-20)36-11-10-29(3)4/h8-9,12-14H,10-11,15-17H2,1-7H3,(H,28,32).

What are the key properties of N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide has a molecular weight of 553.13 g/mol, XLogP of 2.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 143632490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).