N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

C26H38N4O4S — CID 24849820

About N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 24849820) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• PubChem CID: 24849820
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1
• InChI: InChI=1S/C26H38N4O4S/c1-19-17-24(34-6)18-20(2)26(19)35(32,33)29(5)14-13-25(31)27-21-7-9-23(10-8-21)30-15-11-22(12-16-30)28(3)4/h7-10,17-18,22H,11-16H2,1-6H3,(H,27,31)
• InChIKey: YMSCSVQXZTXZMW-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (CID 24849820) is N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.

What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The InChIKey is YMSCSVQXZTXZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-19-17-24(34-6)18-20(2)26(19)35(32,33)29(5)14-13-25(31)27-21-7-9-23(10-8-21)30-15-11-22(12-16-30)28(3)4/h7-10,17-18,22H,11-16H2,1-6H3,(H,27,31).

What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 502.68 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 24849820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).