4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C42H47ClFN5O7S — CID 165172220

About 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 165172220) has the molecular formula C42H47ClFN5O7S and a molecular weight of 820.38 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 165172220
• Molecular Formula: C42H47ClFN5O7S
• Molecular Weight: 820.38 g/mol
• Exact Mass: 819.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CN3CCCCC3c3ccc(Cl)cc3)CC2)cc1Oc1cccc(F)c1
• InChI: InChI=1S/C42H47ClFN5O7S/c43-32-9-7-31(8-10-32)39-6-1-2-19-48(39)28-30-15-20-47(21-16-30)34-11-13-37(41(25-34)56-35-5-3-4-33(44)24-35)42(50)46-57(53,54)36-12-14-38(40(26-36)49(51)52)45-27-29-17-22-55-23-18-29/h3-5,7-14,24-26,29-30,39,45H,1-2,6,15-23,27-28H2,(H,46,50)
• InChIKey: ZKWKFEMKBYJVAR-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 143.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.38
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 165172220) is 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CN3CCCCC3c3ccc(Cl)cc3)CC2)cc1Oc1cccc(F)c1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is ZKWKFEMKBYJVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClFN5O7S/c43-32-9-7-31(8-10-32)39-6-1-2-19-48(39)28-30-15-20-47(21-16-30)34-11-13-37(41(25-34)56-35-5-3-4-33(44)24-35)42(50)46-57(53,54)36-12-14-38(40(26-36)49(51)52)45-27-29-17-22-55-23-18-29/h3-5,7-14,24-26,29-30,39,45H,1-2,6,15-23,27-28H2,(H,46,50).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 820.38 g/mol, XLogP of 8.58, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 165172220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).