N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

C28H47N3O5S — CID 25191573

About N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 25191573) has the molecular formula C28H47N3O5S and a molecular weight of 537.77 g/mol. Its IUPAC name is N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 25191573
• Molecular Formula: C28H47N3O5S
• Molecular Weight: 537.77 g/mol
• Exact Mass: 537.32
• IUPAC Name: N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2C[C@H](CCN3CCCCC3)C2(C)C)c(C)c1
• InChI: InChI=1S/C28H47N3O5S/c1-21-17-24(35-7)18-22(2)27(21)37(33,34)29(5)15-16-36-20-26(32)30(6)25-19-23(28(25,3)4)11-14-31-12-9-8-10-13-31/h17-18,23,25H,8-16,19-20H2,1-7H3/t23-,25+/m0/s1
• InChIKey: QQAGIBNVCDWHGV-UKILVPOCSA-N
• XLogP: 3.70
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.77
LogP ≤ 5	3.70
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 N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 25191573) is N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2C[C@H](CCN3CCCCC3)C2(C)C)c(C)c1.

What is the InChIKey of N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is QQAGIBNVCDWHGV-UKILVPOCSA-N. The full InChI is InChI=1S/C28H47N3O5S/c1-21-17-24(35-7)18-22(2)27(21)37(33,34)29(5)15-16-36-20-26(32)30(6)25-19-23(28(25,3)4)11-14-31-12-9-8-10-13-31/h17-18,23,25H,8-16,19-20H2,1-7H3/t23-,25+/m0/s1.

What are the key properties of N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?

N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 537.77 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 25191573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).