N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

C28H47N3O4S — CID 143761679

About N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 143761679) has the molecular formula C28H47N3O4S and a molecular weight of 521.77 g/mol. Its IUPAC name is N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 143761679
• Molecular Formula: C28H47N3O4S
• Molecular Weight: 521.77 g/mol
• Exact Mass: 521.33
• IUPAC Name: N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)CC2CCC(CNC3CCCC3)CC2)c(C)c1
• InChI: InChI=1S/C28H47N3O4S/c1-21-16-26(34-5)17-22(2)28(21)36(33)31(4)14-15-35-20-27(32)30(3)19-24-12-10-23(11-13-24)18-29-25-8-6-7-9-25/h16-17,23-25,29H,6-15,18-20H2,1-5H3
• InChIKey: BSDNHVUIEFTZDQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.77
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (CID 143761679) is N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)CC2CCC(CNC3CCCC3)CC2)c(C)c1.

What is the InChIKey of N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is BSDNHVUIEFTZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4S/c1-21-16-26(34-5)17-22(2)28(21)36(33)31(4)14-15-35-20-27(32)30(3)19-24-12-10-23(11-13-24)18-29-25-8-6-7-9-25/h16-17,23-25,29H,6-15,18-20H2,1-5H3.

What are the key properties of N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 521.77 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 143761679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).