2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C45H52Cl2N8O7S — CID 87315927

About 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 87315927) has the molecular formula C45H52Cl2N8O7S and a molecular weight of 919.93 g/mol. Its IUPAC name is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 87315927
• Molecular Formula: C45H52Cl2N8O7S
• Molecular Weight: 919.93 g/mol
• Exact Mass: 918.31
• IUPAC Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C6CC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H52Cl2N8O7S/c1-45(2)14-13-30(38(24-45)29-3-5-31(46)6-4-29)27-52-15-17-53(18-16-52)33-9-11-37(42(21-33)62-34-22-39(47)43(48)50-25-34)44(56)51-63(59,60)36-10-12-40(41(23-36)55(57)58)49-26-35-28-54(19-20-61-35)32-7-8-32/h3-6,9-12,21-23,25,32,35,49H,7-8,13-20,24,26-28H2,1-2H3,(H2,48,50)(H,51,56)
• InChIKey: PUNQEVQDDPOBID-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 185.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.93
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
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 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 87315927) is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(C6CC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is PUNQEVQDDPOBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52Cl2N8O7S/c1-45(2)14-13-30(38(24-45)29-3-5-31(46)6-4-29)27-52-15-17-53(18-16-52)33-9-11-37(42(21-33)62-34-22-39(47)43(48)50-25-34)44(56)51-63(59,60)36-10-12-40(41(23-36)55(57)58)49-26-35-28-54(19-20-61-35)32-7-8-32/h3-6,9-12,21-23,25,32,35,49H,7-8,13-20,24,26-28H2,1-2H3,(H2,48,50)(H,51,56).

What are the key properties of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 919.93 g/mol, XLogP of 7.85, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 87315927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).