4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C46H55ClF3N5O6S3 — CID 131976525

About 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 131976525) has the molecular formula C46H55ClF3N5O6S3 and a molecular weight of 962.62 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 131976525
• Molecular Formula: C46H55ClF3N5O6S3
• Molecular Weight: 962.62 g/mol
• Exact Mass: 961.30
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)C1
• InChI: InChI=1S/C46H55ClF3N5O6S3/c1-45(2)21-20-41(33-10-14-36(47)15-11-33)35(30-45)31-51-22-23-52-37-16-12-34(13-17-37)44(56)54-64(59,60)40-18-19-42(43(29-40)63(57,58)46(48,49)50)53-38(32-62-39-8-4-3-5-9-39)7-6-24-55-25-27-61-28-26-55/h3-5,8-19,29,38,51-53H,6-7,20-28,30-32H2,1-2H3,(H,54,56)/t38-/m1/s1
• InChIKey: ONONYMWZFBWDBM-KXQOOQHDSA-N
• XLogP: 9.10
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.62
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 131976525) is 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)C1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is ONONYMWZFBWDBM-KXQOOQHDSA-N. The full InChI is InChI=1S/C46H55ClF3N5O6S3/c1-45(2)21-20-41(33-10-14-36(47)15-11-33)35(30-45)31-51-22-23-52-37-16-12-34(13-17-37)44(56)54-64(59,60)40-18-19-42(43(29-40)63(57,58)46(48,49)50)53-38(32-62-39-8-4-3-5-9-39)7-6-24-55-25-27-61-28-26-55/h3-5,8-19,29,38,51-53H,6-7,20-28,30-32H2,1-2H3,(H,54,56)/t38-/m1/s1.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 962.62 g/mol, XLogP of 9.10, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).