N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide

C46H53ClF4N6O4S3 — CID 166848599

About N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide

N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide (PubChem CID 166848599) has the molecular formula C46H53ClF4N6O4S3 and a molecular weight of 961.61 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide
• PubChem CID: 166848599
• Molecular Formula: C46H53ClF4N6O4S3
• Molecular Weight: 961.61 g/mol
• Exact Mass: 960.29
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide
• SMILES: CSc1c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)c5ccc(NCCCN6CCC(O)CC6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
• InChI: InChI=1S/C46H53ClF4N6O4S3/c1-30(2)57-31(3)45(62-4)43(44(57)32-6-8-34(47)9-7-32)33-26-35(48)28-38(27-33)56-24-22-55(23-25-56)37-12-10-36(11-13-37)53-63(59)40-14-15-41(42(29-40)64(60,61)46(49,50)51)52-18-5-19-54-20-16-39(58)17-21-54/h6-15,26-30,39,52-53,58H,5,16-25H2,1-4H3
• InChIKey: MVOPRYRENQRVEP-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 110.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.61
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide?

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide (CID 166848599) is N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide is CSc1c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)c5ccc(NCCCN6CCC(O)CC6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C.

What is the InChIKey of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide?

The InChIKey is MVOPRYRENQRVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClF4N6O4S3/c1-30(2)57-31(3)45(62-4)43(44(57)32-6-8-34(47)9-7-32)33-26-35(48)28-38(27-33)56-24-22-55(23-25-56)37-12-10-36(11-13-37)53-63(59)40-14-15-41(42(29-40)64(60,61)46(49,50)51)52-18-5-19-54-20-16-39(58)17-21-54/h6-15,26-30,39,52-53,58H,5,16-25H2,1-4H3.

What are the key properties of N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide?

N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide has a molecular weight of 961.61 g/mol, XLogP of 10.24, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide is sourced from PubChem (CID 166848599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).