N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide

C27H37N3O5S — CID 75303430

About N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide

N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 75303430) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 75303430
• Molecular Formula: C27H37N3O5S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.25
• IUPAC Name: N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(C=Cc1cccnc1)NCCCCCCCN(OC1CCCCO1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O5S/c31-26(17-16-24-14-11-18-28-22-24)29-19-8-2-1-3-9-20-30(35-27-15-7-10-21-34-27)36(32,33)23-25-12-5-4-6-13-25/h4-6,11-14,16-18,22,27H,1-3,7-10,15,19-21,23H2,(H,29,31)
• InChIKey: IXPRWPFGAVJHTA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide (CID 75303430) is N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide is O=C(C=Cc1cccnc1)NCCCCCCCN(OC1CCCCO1)S(=O)(=O)Cc1ccccc1.

What is the InChIKey of N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is IXPRWPFGAVJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c31-26(17-16-24-14-11-18-28-22-24)29-19-8-2-1-3-9-20-30(35-27-15-7-10-21-34-27)36(32,33)23-25-12-5-4-6-13-25/h4-6,11-14,16-18,22,27H,1-3,7-10,15,19-21,23H2,(H,29,31).

What are the key properties of N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide?

N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 515.68 g/mol, XLogP of 4.45, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[benzylsulfonyl(oxan-2-yloxy)amino]heptyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 75303430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).