4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C43H50ClF2N5O6S3 — CID 131976704

About 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 131976704) has the molecular formula C43H50ClF2N5O6S3 and a molecular weight of 902.55 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 131976704
• Molecular Formula: C43H50ClF2N5O6S3
• Molecular Weight: 902.55 g/mol
• Exact Mass: 901.26
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCC2)cc1
• InChI: InChI=1S/C43H50ClF2N5O6S3/c44-34-14-10-31(11-15-34)39-9-5-4-6-33(39)29-47-21-22-48-35-16-12-32(13-17-35)42(52)50-60(55,56)38-18-19-40(41(28-38)59(53,54)43(45)46)49-36(20-23-51-24-26-57-27-25-51)30-58-37-7-2-1-3-8-37/h1-3,7-8,10-19,28,36,43,47-49H,4-6,9,20-27,29-30H2,(H,50,52)/t36-/m1/s1
• InChIKey: KSFKEZUARALDQR-PSXMRANNSA-N
• XLogP: 7.78
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.55
LogP ≤ 5	7.78
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)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 131976704) is 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCC2)cc1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is KSFKEZUARALDQR-PSXMRANNSA-N. The full InChI is InChI=1S/C43H50ClF2N5O6S3/c44-34-14-10-31(11-15-34)39-9-5-4-6-33(39)29-47-21-22-48-35-16-12-32(13-17-35)42(52)50-60(55,56)38-18-19-40(41(28-38)59(53,54)43(45)46)49-36(20-23-51-24-26-57-27-25-51)30-58-37-7-2-1-3-8-37/h1-3,7-8,10-19,28,36,43,47-49H,4-6,9,20-27,29-30H2,(H,50,52)/t36-/m1/s1.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 902.55 g/mol, XLogP of 7.78, 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)cyclohexen-1-yl]methylamino]ethylamino]-N-[3-(difluoromethylsulfonyl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).