2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide

C27H45N3O5S — CID 70797127

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide (PubChem CID 70797127) has the molecular formula C27H45N3O5S and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide
• PubChem CID: 70797127
• Molecular Formula: C27H45N3O5S
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.31
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)C[C@H]2CC[C@](C)(CN3CCCC3)C2)c(C)c1
• InChI: InChI=1S/C27H45N3O5S/c1-21-15-24(34-6)16-22(2)26(21)36(32,33)29(5)13-14-35-19-25(31)28(4)18-23-9-10-27(3,17-23)20-30-11-7-8-12-30/h15-16,23H,7-14,17-20H2,1-6H3/t23-,27-/m0/s1
• InChIKey: UVXOCXXIEGWFSW-HOFKKMOUSA-N
• XLogP: 3.31
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide (CID 70797127) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide.

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

The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)C[C@H]2CC[C@](C)(CN3CCCC3)C2)c(C)c1.

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

The InChIKey is UVXOCXXIEGWFSW-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H45N3O5S/c1-21-15-24(34-6)16-22(2)26(21)36(32,33)29(5)13-14-35-19-25(31)28(4)18-23-9-10-27(3,17-23)20-30-11-7-8-12-30/h15-16,23H,7-14,17-20H2,1-6H3/t23-,27-/m0/s1.

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide has a molecular weight of 523.74 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide is sourced from PubChem (CID 70797127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).