2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C44H49Cl2F3N6O7S2 — CID 87316184

About 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 87316184) has the molecular formula C44H49Cl2F3N6O7S2 and a molecular weight of 965.94 g/mol. Its IUPAC name is 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 87316184
• Molecular Formula: C44H49Cl2F3N6O7S2
• Molecular Weight: 965.94 g/mol
• Exact Mass: 964.24
• IUPAC Name: 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(O)cc3Cl)cc2S(=O)(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C44H49Cl2F3N6O7S2/c1-43(2)15-14-30(36(27-43)29-4-6-31(45)7-5-29)28-53-18-20-54(21-19-53)32-8-11-35(40(24-32)62-39-13-9-33(56)25-37(39)46)42(57)51-64(60,61)34-10-12-38(50-55-22-16-52(3)17-23-55)41(26-34)63(58,59)44(47,48)49/h4-13,24-26,50,56H,14-23,27-28H2,1-3H3,(H,51,57)
• InChIKey: JFHSUDYGHPYKPV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 151.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.94
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 87316184) is 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(O)cc3Cl)cc2S(=O)(=O)C(F)(F)F)CC1.

What is the InChIKey of 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is JFHSUDYGHPYKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49Cl2F3N6O7S2/c1-43(2)15-14-30(36(27-43)29-4-6-31(45)7-5-29)28-53-18-20-54(21-19-53)32-8-11-35(40(24-32)62-39-13-9-33(56)25-37(39)46)42(57)51-64(60,61)34-10-12-38(50-55-22-16-52(3)17-23-55)41(26-34)63(58,59)44(47,48)49/h4-13,24-26,50,56H,14-23,27-28H2,1-3H3,(H,51,57).

What are the key properties of 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 965.94 g/mol, XLogP of 8.26, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 87316184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).