N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide

C38H50N6O9S2 — CID 178112821

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide (PubChem CID 178112821) has the molecular formula C38H50N6O9S2 and a molecular weight of 798.98 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide
• PubChem CID: 178112821
• Molecular Formula: C38H50N6O9S2
• Molecular Weight: 798.98 g/mol
• Exact Mass: 798.31
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide
• SMILES: CC(C)S(=O)(=O)c1cncc(Oc2cc(N3CCC(CN4CCCCC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C38H50N6O9S2/c1-27(2)54(48,49)33-21-31(24-39-25-33)53-37-20-30(43-16-10-29(11-17-43)26-42-14-4-3-5-15-42)6-8-34(37)38(45)41-55(50,51)32-7-9-35(36(22-32)44(46)47)40-23-28-12-18-52-19-13-28/h6-9,20-22,24-25,27-29,40H,3-5,10-19,23,26H2,1-2H3,(H,41,45)
• InChIKey: SHCXJLRUQAWZPW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 190.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide (CID 178112821) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide is CC(C)S(=O)(=O)c1cncc(Oc2cc(N3CCC(CN4CCCCC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide?

The InChIKey is SHCXJLRUQAWZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O9S2/c1-27(2)54(48,49)33-21-31(24-39-25-33)53-37-20-30(43-16-10-29(11-17-43)26-42-14-4-3-5-15-42)6-8-34(37)38(45)41-55(50,51)32-7-9-35(36(22-32)44(46)47)40-23-28-12-18-52-19-13-28/h6-9,20-22,24-25,27-29,40H,3-5,10-19,23,26H2,1-2H3,(H,41,45).

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide has a molecular weight of 798.98 g/mol, XLogP of 5.62, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide is sourced from PubChem (CID 178112821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).