N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C47H57ClF3N5O5S3 — CID 121483249

About N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 121483249) has the molecular formula C47H57ClF3N5O5S3 and a molecular weight of 960.65 g/mol. Its IUPAC name is N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 121483249
• Molecular Formula: C47H57ClF3N5O5S3
• Molecular Weight: 960.65 g/mol
• Exact Mass: 959.32
• IUPAC Name: N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(CNS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C47H57ClF3N5O5S3/c1-46(2)20-18-43(36-10-12-38(48)13-11-36)37(31-46)33-55-22-24-56(25-23-55)40-14-8-35(9-15-40)32-52-64(59,60)42-16-17-44(45(30-42)63(57,58)47(49,50)51)53-39(19-21-54-26-28-61-29-27-54)34-62-41-6-4-3-5-7-41/h3-17,30,39,52-53H,18-29,31-34H2,1-2H3/t39-/m1/s1
• InChIKey: ZYPKNKKHDYFLSV-LDLOPFEMSA-N
• XLogP: 9.19
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.65
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 121483249) is N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(CNS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is ZYPKNKKHDYFLSV-LDLOPFEMSA-N. The full InChI is InChI=1S/C47H57ClF3N5O5S3/c1-46(2)20-18-43(36-10-12-38(48)13-11-36)37(31-46)33-55-22-24-56(25-23-55)40-14-8-35(9-15-40)32-52-64(59,60)42-16-17-44(45(30-42)63(57,58)47(49,50)51)53-39(19-21-54-26-28-61-29-27-54)34-62-41-6-4-3-5-7-41/h3-17,30,39,52-53H,18-29,31-34H2,1-2H3/t39-/m1/s1.

What are the key properties of N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 960.65 g/mol, XLogP of 9.19, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 121483249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).