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

C46H55ClF3N5O6S3 — CID 131976561

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

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 131976561) has the molecular formula C46H55ClF3N5O6S3 and a molecular weight of 962.62 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 131976561
• Molecular Formula: C46H55ClF3N5O6S3
• Molecular Weight: 962.62 g/mol
• Exact Mass: 961.30
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H55ClF3N5O6S3/c1-45(2)21-19-35(41(30-45)33-9-13-36(47)14-10-33)31-51-22-23-52-37-15-11-34(12-16-37)44(56)54-64(59,60)40-17-18-42(43(29-40)63(57,58)46(48,49)50)53-38(32-62-39-7-4-3-5-8-39)20-25-55-24-6-27-61-28-26-55/h3-5,7-18,29,38,51-53H,6,19-28,30-32H2,1-2H3,(H,54,56)/t38-/m1/s1
• InChIKey: FQTMZRRYSNPWDV-KXQOOQHDSA-N
• XLogP: 9.10
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• 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)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 131976561) is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)=C(c2ccc(Cl)cc2)C1.

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

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

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

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 962.62 g/mol, XLogP of 9.10, 19 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)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).