N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

C32H48ClN3O5S — CID 87115810

About N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (PubChem CID 87115810) has the molecular formula C32H48ClN3O5S and a molecular weight of 622.27 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
• PubChem CID: 87115810
• Molecular Formula: C32H48ClN3O5S
• Molecular Weight: 622.27 g/mol
• Exact Mass: 621.30
• IUPAC Name: N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
• SMILES: CCN(CCOCC(=O)NCC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1)S(=O)(=O)c1c(C)cc(OC)c(C)c1C
• InChI: InChI=1S/C32H48ClN3O5S/c1-8-36(42(38,39)32-22(2)19-29(40-7)23(3)24(32)4)17-18-41-21-30(37)34-20-25-9-11-26(12-10-25)31(35(5)6)27-13-15-28(33)16-14-27/h13-16,19,25-26,31H,8-12,17-18,20-21H2,1-7H3,(H,34,37)
• InChIKey: MSXXXEHAXWDGLF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.27
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The IUPAC name of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (CID 87115810) is N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

What is the SMILES notation for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The canonical SMILES for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is CCN(CCOCC(=O)NCC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1)S(=O)(=O)c1c(C)cc(OC)c(C)c1C.

What is the InChIKey of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The InChIKey is MSXXXEHAXWDGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48ClN3O5S/c1-8-36(42(38,39)32-22(2)19-29(40-7)23(3)24(32)4)17-18-41-21-30(37)34-20-25-9-11-26(12-10-25)31(35(5)6)27-13-15-28(33)16-14-27/h13-16,19,25-26,31H,8-12,17-18,20-21H2,1-7H3,(H,34,37).

What are the key properties of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide has a molecular weight of 622.27 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 87115810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).