4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide

C29H44N4O4S — CID 140532974

About 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide

4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide (PubChem CID 140532974) has the molecular formula C29H44N4O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide
• PubChem CID: 140532974
• Molecular Formula: C29H44N4O4S
• Molecular Weight: 544.76 g/mol
• Exact Mass: 544.31
• IUPAC Name: 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide
• SMILES: COc1cc(C)c(S(=O)(=O)CNCCCNC(=O)N2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
• InChI: InChI=1S/C29H44N4O4S/c1-21-19-26(37-6)22(2)23(3)28(21)38(35,36)20-30-15-10-16-31-29(34)33-17-13-25(14-18-33)27(32(4)5)24-11-8-7-9-12-24/h7-9,11-12,19,25,27,30H,10,13-18,20H2,1-6H3,(H,31,34)
• InChIKey: NLPAQMCLNMEBCR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.76
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
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 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide?

The IUPAC name of 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide (CID 140532974) is 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide is COc1cc(C)c(S(=O)(=O)CNCCCNC(=O)N2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C.

What is the InChIKey of 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide?

The InChIKey is NLPAQMCLNMEBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O4S/c1-21-19-26(37-6)22(2)23(3)28(21)38(35,36)20-30-15-10-16-31-29(34)33-17-13-25(14-18-33)27(32(4)5)24-11-8-7-9-12-24/h7-9,11-12,19,25,27,30H,10,13-18,20H2,1-6H3,(H,31,34).

What are the key properties of 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide?

4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide has a molecular weight of 544.76 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[dimethylamino(phenyl)methyl]-N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 140532974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).