N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C52H57ClF4N6O6S4 — CID 147233358

About N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 147233358) has the molecular formula C52H57ClF4N6O6S4 and a molecular weight of 1101.78 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 147233358
• Molecular Formula: C52H57ClF4N6O6S4
• Molecular Weight: 1101.78 g/mol
• Exact Mass: 1100.28
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: C=CCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C52H57ClF4N6O6S4/c1-7-24-60(5)25-23-42(34-70-45-11-9-8-10-12-45)58-47-22-21-46(33-48(47)72(66,67)52(55,56)57)73(68,69)59-41-17-19-43(20-18-41)61-26-28-62(29-27-61)44-31-38(30-40(54)32-44)49-50(37-13-15-39(53)16-14-37)63(35(2)3)36(4)51(49)71(6,64)65/h7-22,30-33,35,42,58-59H,1,23-29,34H2,2-6H3/t42-/m1/s1
• InChIKey: CJIMNLDKRQLECI-HUESYALOSA-N
• XLogP: 11.41
• TPSA: 141.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.78
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 147233358) is N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is C=CCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is CJIMNLDKRQLECI-HUESYALOSA-N. The full InChI is InChI=1S/C52H57ClF4N6O6S4/c1-7-24-60(5)25-23-42(34-70-45-11-9-8-10-12-45)58-47-22-21-46(33-48(47)72(66,67)52(55,56)57)73(68,69)59-41-17-19-43(20-18-41)61-26-28-62(29-27-61)44-31-38(30-40(54)32-44)49-50(37-13-15-39(53)16-14-37)63(35(2)3)36(4)51(49)71(6,64)65/h7-22,30-33,35,42,58-59H,1,23-29,34H2,2-6H3/t42-/m1/s1.

What are the key properties of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 1101.78 g/mol, XLogP of 11.41, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 147233358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).