N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

C161H184Cl3N21O14S6 — CID 158700809

About N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 158700809) has the molecular formula C161H184Cl3N21O14S6 and a molecular weight of 2936.14 g/mol. Its IUPAC name is N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 158700809
• Molecular Formula: C161H184Cl3N21O14S6
• Molecular Weight: 2936.14 g/mol
• Exact Mass: 2932.17
• IUPAC Name: N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CC(C)(O)C6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCOCC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1
• InChI: InChI=1S/2C54H62ClN7O5S2.C53H60ClN7O4S2/c1-37-30-47(22-23-48(37)56-43(24-25-59-33-53(3,64)34-59)32-68-46-12-7-6-8-13-46)69(66,67)57-42-18-20-44(21-19-42)60-26-28-61(29-27-60)45-11-9-10-40(31-45)50-49(52(63)62-35-54(4,65)36-62)38(2)58(5)51(50)39-14-16-41(55)17-15-39;1-38-33-48(21-22-49(38)56-44(23-24-59-36-54(3,64)37-59)35-68-47-11-6-5-7-12-47)69(65,66)57-43-17-19-45(20-18-43)60-25-27-61(28-26-60)46-10-8-9-41(34-46)51-50(53(63)62-29-31-67-32-30-62)39(2)58(4)52(51)40-13-15-42(55)16-14-40;1-37-32-47(22-23-48(37)55-43(24-27-58-35-53(3,63)36-58)34-66-46-12-6-5-7-13-46)67(64,65)56-42-18-20-44(21-19-42)59-28-30-60(31-29-59)45-11-8-10-40(33-45)50-49(52(62)61-25-9-26-61)38(2)57(4)51(50)39-14-16-41(54)17-15-39/h6-23,30-31,43,56-57,64-65H,24-29,32-36H2,1-5H3;5-22,33-34,44,56-57,64H,23-32,35-37H2,1-4H3;5-8,10-23,32-33,43,55-56,63H,9,24-31,34-36H2,1-4H3/t43-;44-;43-/m111/s1
• InChIKey: IHNGHZLCVFSZGV-BTEHDSAVSA-N
• XLogP: 27.88
• TPSA: 369.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2936.14
LogP ≤ 5	27.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (CID 158700809) is N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CC(C)(O)C6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCOCC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1.

What is the InChIKey of N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The InChIKey is IHNGHZLCVFSZGV-BTEHDSAVSA-N. The full InChI is InChI=1S/2C54H62ClN7O5S2.C53H60ClN7O4S2/c1-37-30-47(22-23-48(37)56-43(24-25-59-33-53(3,64)34-59)32-68-46-12-7-6-8-13-46)69(66,67)57-42-18-20-44(21-19-42)60-26-28-61(29-27-60)45-11-9-10-40(31-45)50-49(52(63)62-35-54(4,65)36-62)38(2)58(5)51(50)39-14-16-41(55)17-15-39;1-38-33-48(21-22-49(38)56-44(23-24-59-36-54(3,64)37-59)35-68-47-11-6-5-7-12-47)69(65,66)57-43-17-19-45(20-18-43)60-25-27-61(28-26-60)46-10-8-9-41(34-46)51-50(53(63)62-29-31-67-32-30-62)39(2)58(4)52(51)40-13-15-42(55)16-14-40;1-37-32-47(22-23-48(37)55-43(24-27-58-35-53(3,63)36-58)34-66-46-12-6-5-7-13-46)67(64,65)56-42-18-20-44(21-19-42)59-28-30-60(31-29-59)45-11-8-10-40(33-45)50-49(52(62)61-25-9-26-61)38(2)57(4)51(50)39-14-16-41(54)17-15-39/h6-23,30-31,43,56-57,64-65H,24-29,32-36H2,1-5H3;5-22,33-34,44,56-57,64H,23-32,35-37H2,1-4H3;5-8,10-23,32-33,43,55-56,63H,9,24-31,34-36H2,1-4H3/t43-;44-;43-/m111/s1.

What are the key properties of N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 2936.14 g/mol, XLogP of 27.88, 48 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[4-(azetidine-1-carbonyl)-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 158700809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).