N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C54H62ClF3N6O7S4 — CID 130443474

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

N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 130443474) has the molecular formula C54H62ClF3N6O7S4 and a molecular weight of 1127.84 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 130443474
• Molecular Formula: C54H62ClF3N6O7S4
• Molecular Weight: 1127.84 g/mol
• Exact Mass: 1126.32
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CCn1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(S(C)(=O)=O)c1C(C)C
• InChI: InChI=1S/C54H62ClF3N6O7S4/c1-5-64-51(37(2)3)53(73(4,66)67)50(52(64)38-14-16-40(55)17-15-38)39-10-9-11-44(34-39)63-32-30-62(31-33-63)43-20-18-41(19-21-43)60-75(70,71)47-22-23-48(49(35-47)74(68,69)54(56,57)58)59-42(36-72-46-12-7-6-8-13-46)24-27-61-28-25-45(65)26-29-61/h6-23,34-35,37,42,45,59-60,65H,5,24-33,36H2,1-4H3/t42-/m1/s1
• InChIKey: GVPLONGATWGSBN-HUESYALOSA-N
• XLogP: 10.86
• TPSA: 161.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.84
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 130443474) is N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

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

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CCn1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(S(C)(=O)=O)c1C(C)C.

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

The InChIKey is GVPLONGATWGSBN-HUESYALOSA-N. The full InChI is InChI=1S/C54H62ClF3N6O7S4/c1-5-64-51(37(2)3)53(73(4,66)67)50(52(64)38-14-16-40(55)17-15-38)39-10-9-11-44(34-39)63-32-30-62(31-33-63)43-20-18-41(19-21-43)60-75(70,71)47-22-23-48(49(35-47)74(68,69)54(56,57)58)59-42(36-72-46-12-7-6-8-13-46)24-27-61-28-25-45(65)26-29-61/h6-23,34-35,37,42,45,59-60,65H,5,24-33,36H2,1-4H3/t42-/m1/s1.

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

N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 1127.84 g/mol, XLogP of 10.86, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 130443474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).