N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide

C27H38F2N4O7S — CID 176879081

About N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide

N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide (PubChem CID 176879081) has the molecular formula C27H38F2N4O7S and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide
• PubChem CID: 176879081
• Molecular Formula: C27H38F2N4O7S
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.24
• IUPAC Name: N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide
• SMILES: CCC(Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OCCN(C)C)CC2)c(F)c1F)c1ccc(OCCOC)cn1
• InChI: InChI=1S/C27H38F2N4O7S/c1-5-23(22-8-6-20(18-30-22)39-17-16-37-4)40-24-9-7-21(25(28)26(24)29)27(34)31-41(35,36)33-12-10-19(11-13-33)38-15-14-32(2)3/h6-9,18-19,23H,5,10-17H2,1-4H3,(H,31,34)
• InChIKey: MRRSKLFRNBLFKZ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?

The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide (CID 176879081) is N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?

The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide is CCC(Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OCCN(C)C)CC2)c(F)c1F)c1ccc(OCCOC)cn1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?

The InChIKey is MRRSKLFRNBLFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N4O7S/c1-5-23(22-8-6-20(18-30-22)39-17-16-37-4)40-24-9-7-21(25(28)26(24)29)27(34)31-41(35,36)33-12-10-19(11-13-33)38-15-14-32(2)3/h6-9,18-19,23H,5,10-17H2,1-4H3,(H,31,34).

What are the key properties of N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide?

N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide has a molecular weight of 600.69 g/mol, XLogP of 2.93, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]sulfonyl-2,3-difluoro-4-[1-[5-(2-methoxyethoxy)-2-pyridinyl]propoxy]benzamide is sourced from PubChem (CID 176879081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).