2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide

C25H42N4O5S — CID 59597780

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide (PubChem CID 59597780) has the molecular formula C25H42N4O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide
• PubChem CID: 59597780
• Molecular Formula: C25H42N4O5S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.29
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2CCN(CCN3CCCC3)C2)c(C)c1
• InChI: InChI=1S/C25H42N4O5S/c1-20-16-23(33-5)17-21(2)25(20)35(31,32)26(3)14-15-34-19-24(30)27(4)22-8-11-29(18-22)13-12-28-9-6-7-10-28/h16-17,22H,6-15,18-19H2,1-5H3/t22-/m1/s1
• InChIKey: CGNHJHBKVDMDLW-JOCHJYFZSA-N
• XLogP: 1.58
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide (CID 59597780) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide?

The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2CCN(CCN3CCCC3)C2)c(C)c1.

What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide?

The InChIKey is CGNHJHBKVDMDLW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H42N4O5S/c1-20-16-23(33-5)17-21(2)25(20)35(31,32)26(3)14-15-34-19-24(30)27(4)22-8-11-29(18-22)13-12-28-9-6-7-10-28/h16-17,22H,6-15,18-19H2,1-5H3/t22-/m1/s1.

What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide?

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 510.70 g/mol, XLogP of 1.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 59597780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).