N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide

C43H47F6N5O7S3 — CID 131976411

About N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide

N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide (PubChem CID 131976411) has the molecular formula C43H47F6N5O7S3 and a molecular weight of 956.07 g/mol. Its IUPAC name is N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide
• PubChem CID: 131976411
• Molecular Formula: C43H47F6N5O7S3
• Molecular Weight: 956.07 g/mol
• Exact Mass: 955.25
• IUPAC Name: N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(C(F)(F)F)cc3)CCOC2)cc1
• InChI: InChI=1S/C43H47F6N5O7S3/c44-42(45,46)33-10-6-30(7-11-33)38-17-23-61-28-32(38)27-50-18-19-51-34-12-8-31(9-13-34)41(55)53-64(58,59)37-14-15-39(40(26-37)63(56,57)43(47,48)49)52-35(16-20-54-21-24-60-25-22-54)29-62-36-4-2-1-3-5-36/h1-15,26,35,50-52H,16-25,27-29H2,(H,53,55)/t35-/m1/s1
• InChIKey: SHHYZMQMTVYSCQ-PGUFJCEWSA-N
• XLogP: 7.29
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.07
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide?

The IUPAC name of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide (CID 131976411) is N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide.

What is the SMILES notation for N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide?

The canonical SMILES for N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(C(F)(F)F)cc3)CCOC2)cc1.

What is the InChIKey of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide?

The InChIKey is SHHYZMQMTVYSCQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C43H47F6N5O7S3/c44-42(45,46)33-10-6-30(7-11-33)38-17-23-61-28-32(38)27-50-18-19-51-34-12-8-31(9-13-34)41(55)53-64(58,59)37-14-15-39(40(26-37)63(56,57)43(47,48)49)52-35(16-20-54-21-24-60-25-22-54)29-62-36-4-2-1-3-5-36/h1-15,26,35,50-52H,16-25,27-29H2,(H,53,55)/t35-/m1/s1.

What are the key properties of N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide?

N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide has a molecular weight of 956.07 g/mol, XLogP of 7.29, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-5-yl]methylamino]ethylamino]benzamide is sourced from PubChem (CID 131976411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).