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

C29H49N3O4S — CID 143632483

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide (PubChem CID 143632483) has the molecular formula C29H49N3O4S and a molecular weight of 535.80 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide
• PubChem CID: 143632483
• Molecular Formula: C29H49N3O4S
• Molecular Weight: 535.80 g/mol
• Exact Mass: 535.34
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)C[C@H]2CC[C@@](C)(CN3CCCC3)C2(C)C)c(C)c1
• InChI: InChI=1S/C29H49N3O4S/c1-22-17-25(35-8)18-23(2)27(22)37(34)31(7)15-16-36-20-26(33)30(6)19-24-11-12-29(5,28(24,3)4)21-32-13-9-10-14-32/h17-18,24H,9-16,19-21H2,1-8H3/t24-,29+,37?/m1/s1
• InChIKey: YXLOMFXGZSXTPX-KJBSFPLJSA-N
• XLogP: 4.28
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.80
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide (CID 143632483) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide.

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

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

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

The InChIKey is YXLOMFXGZSXTPX-KJBSFPLJSA-N. The full InChI is InChI=1S/C29H49N3O4S/c1-22-17-25(35-8)18-23(2)27(22)37(34)31(7)15-16-36-20-26(33)30(6)19-24-11-12-29(5,28(24,3)4)21-32-13-9-10-14-32/h17-18,24H,9-16,19-21H2,1-8H3/t24-,29+,37?/m1/s1.

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide has a molecular weight of 535.80 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide is sourced from PubChem (CID 143632483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).