N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide

C27H40N4O5S — CID 143632519

About N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide

N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide (PubChem CID 143632519) has the molecular formula C27H40N4O5S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
• PubChem CID: 143632519
• Molecular Formula: C27H40N4O5S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(C)CCOCC(=O)NCc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1
• InChI: InChI=1S/C27H40N4O5S/c1-21-18-25(35-5)10-11-26(21)37(33,34)30(4)16-17-36-20-27(32)28-19-22-6-8-24(9-7-22)31-14-12-23(13-15-31)29(2)3/h6-11,18,23H,12-17,19-20H2,1-5H3,(H,28,32)
• InChIKey: FGEXXWBOQDRQSB-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

The IUPAC name of N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide (CID 143632519) is N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide.

What is the SMILES notation for N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

The canonical SMILES for N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide is COc1ccc(S(=O)(=O)N(C)CCOCC(=O)NCc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.

What is the InChIKey of N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

The InChIKey is FGEXXWBOQDRQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5S/c1-21-18-25(35-5)10-11-26(21)37(33,34)30(4)16-17-36-20-27(32)28-19-22-6-8-24(9-7-22)31-14-12-23(13-15-31)29(2)3/h6-11,18,23H,12-17,19-20H2,1-5H3,(H,28,32).

What are the key properties of N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide has a molecular weight of 532.71 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide is sourced from PubChem (CID 143632519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).