N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

C51H62ClF3N8O2S2 — CID 140966719

About N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 140966719) has the molecular formula C51H62ClF3N8O2S2 and a molecular weight of 975.69 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 140966719
• Molecular Formula: C51H62ClF3N8O2S2
• Molecular Weight: 975.69 g/mol
• Exact Mass: 974.41
• IUPAC Name: N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C51H62ClF3N8O2S2/c1-36(2)62-26-22-60(23-27-62)21-19-40(34-66-42-8-6-5-7-9-42)58-47-17-15-43(31-46(47)51(53,54)55)67(64,65)59-49-45-16-14-41(30-48(45)56-35-57-49)63-28-24-61(25-29-63)33-38-32-50(3,4)20-18-44(38)37-10-12-39(52)13-11-37/h5-17,30-31,35-36,40,58H,18-29,32-34H2,1-4H3,(H,56,57,59)/t40-/m1/s1
• InChIKey: SHUNGHNYTYJGOP-RRHRGVEJSA-N
• XLogP: 10.88
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.69
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (CID 140966719) is N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is SHUNGHNYTYJGOP-RRHRGVEJSA-N. The full InChI is InChI=1S/C51H62ClF3N8O2S2/c1-36(2)62-26-22-60(23-27-62)21-19-40(34-66-42-8-6-5-7-9-42)58-47-17-15-43(31-46(47)51(53,54)55)67(64,65)59-49-45-16-14-41(30-48(45)56-35-57-49)63-28-24-61(25-29-63)33-38-32-50(3,4)20-18-44(38)37-10-12-39(52)13-11-37/h5-17,30-31,35-36,40,58H,18-29,32-34H2,1-4H3,(H,56,57,59)/t40-/m1/s1.

What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?

N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 975.69 g/mol, XLogP of 10.88, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 140966719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).