N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C44H50Cl2N6O7S — CID 67227169

About N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 67227169) has the molecular formula C44H50Cl2N6O7S and a molecular weight of 877.89 g/mol. Its IUPAC name is N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 67227169
• Molecular Formula: C44H50Cl2N6O7S
• Molecular Weight: 877.89 g/mol
• Exact Mass: 876.28
• IUPAC Name: N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H50Cl2N6O7S/c1-43(2)16-15-31(36(27-43)30-7-9-32(45)10-8-30)28-50-19-21-51(22-20-50)33-11-13-35(41(25-33)59-40-6-4-3-5-37(40)46)42(53)49-60(56,57)34-12-14-38(39(26-34)52(54)55)48-29-44(47)17-23-58-24-18-44/h3-14,25-26,48H,15-24,27-29,47H2,1-2H3,(H,49,53)
• InChIKey: CFFBCMIBYBAQME-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 169.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.89
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 67227169) is N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is CFFBCMIBYBAQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2N6O7S/c1-43(2)16-15-31(36(27-43)30-7-9-32(45)10-8-30)28-50-19-21-51(22-20-50)33-11-13-35(41(25-33)59-40-6-4-3-5-37(40)46)42(53)49-60(56,57)34-12-14-38(39(26-34)52(54)55)48-29-44(47)17-23-58-24-18-44/h3-14,25-26,48H,15-24,27-29,47H2,1-2H3,(H,49,53).

What are the key properties of N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 877.89 g/mol, XLogP of 8.52, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-aminooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 67227169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).