4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

C24H32N6O6S — CID 3855983

About 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide

4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (PubChem CID 3855983) has the molecular formula C24H32N6O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
• PubChem CID: 3855983
• Molecular Formula: C24H32N6O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.21
• IUPAC Name: 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
• SMILES: COc1ncc(C=CC(=O)NC2(C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)CCNCC2)c(OC)n1
• InChI: InChI=1S/C24H32N6O6S/c1-17-4-7-19(8-5-17)37(33,34)28-15-14-26-22(32)24(10-12-25-13-11-24)30-20(31)9-6-18-16-27-23(36-3)29-21(18)35-2/h4-9,16,25,28H,10-15H2,1-3H3,(H,26,32)(H,30,31)
• InChIKey: RKMORVPNJAJPSV-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 160.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide (CID 3855983) is 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is COc1ncc(C=CC(=O)NC2(C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)CCNCC2)c(OC)n1.

What is the InChIKey of 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

The InChIKey is RKMORVPNJAJPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6S/c1-17-4-7-19(8-5-17)37(33,34)28-15-14-26-22(32)24(10-12-25-13-11-24)30-20(31)9-6-18-16-27-23(36-3)29-21(18)35-2/h4-9,16,25,28H,10-15H2,1-3H3,(H,26,32)(H,30,31).

What are the key properties of 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide?

4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 0.15, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3855983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).