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

C44H50Cl2N8O6S — CID 67226486

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-[(1-cyclopropylpyrrolidin-3-yl)amino]-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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67226486) has the molecular formula C44H50Cl2N8O6S and a molecular weight of 889.91 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-[(1-cyclopropylpyrrolidin-3-yl)amino]-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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67226486
• Molecular Formula: C44H50Cl2N8O6S
• Molecular Weight: 889.91 g/mol
• Exact Mass: 888.30
• 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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H50Cl2N8O6S/c1-44(2)15-13-29(37(24-44)28-3-5-30(45)6-4-28)26-51-17-19-52(20-18-51)33-9-11-36(41(21-33)60-34-22-38(46)42(47)48-25-34)43(55)50-61(58,59)35-10-12-39(40(23-35)54(56)57)49-31-14-16-53(27-31)32-7-8-32/h3-6,9-12,21-23,25,31-32,49H,7-8,13-20,24,26-27H2,1-2H3,(H2,47,48)(H,50,55)
• InChIKey: NBTDHGQMLZLPCZ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 176.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.91
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(1-cyclopropylpyrrolidin-3-yl)amino]-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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 67226486) 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-[(1-cyclopropylpyrrolidin-3-yl)amino]-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-[(1-cyclopropylpyrrolidin-3-yl)amino]-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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)C5)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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is NBTDHGQMLZLPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2N8O6S/c1-44(2)15-13-29(37(24-44)28-3-5-30(45)6-4-28)26-51-17-19-52(20-18-51)33-9-11-36(41(21-33)60-34-22-38(46)42(47)48-25-34)43(55)50-61(58,59)35-10-12-39(40(23-35)54(56)57)49-31-14-16-53(27-31)32-7-8-32/h3-6,9-12,21-23,25,31-32,49H,7-8,13-20,24,26-27H2,1-2H3,(H2,47,48)(H,50,55).

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-[(1-cyclopropylpyrrolidin-3-yl)amino]-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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 889.91 g/mol, XLogP of 8.22, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(1-cyclopropylpyrrolidin-3-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67226486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).