N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C52H56ClF3N8O6S2 — CID 154027139

About N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 154027139) has the molecular formula C52H56ClF3N8O6S2 and a molecular weight of 1045.65 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 154027139
• Molecular Formula: C52H56ClF3N8O6S2
• Molecular Weight: 1045.65 g/mol
• Exact Mass: 1044.34
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCC(O)CC6)c(C(F)(F)F)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C52H56ClF3N8O6S2/c1-59(2)25-22-39(34-71-43-10-5-4-6-11-43)57-45-21-20-44(33-46(45)64(67)68)72(69,70)58-38-16-18-40(19-17-38)61-28-30-62(31-29-61)41-9-7-8-36(32-41)47-48(51(66)63-26-23-42(65)24-27-63)50(52(54,55)56)60(3)49(47)35-12-14-37(53)15-13-35/h4-21,32-33,39,42,57-58,65H,22-31,34H2,1-3H3/t39-/m1/s1
• InChIKey: UTIQASHZLVPNTE-LDLOPFEMSA-N
• XLogP: 10.19
• TPSA: 156.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.65
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 154027139) is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCC(O)CC6)c(C(F)(F)F)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is UTIQASHZLVPNTE-LDLOPFEMSA-N. The full InChI is InChI=1S/C52H56ClF3N8O6S2/c1-59(2)25-22-39(34-71-43-10-5-4-6-11-43)57-45-21-20-44(33-46(45)64(67)68)72(69,70)58-38-16-18-40(19-17-38)61-28-30-62(31-29-61)41-9-7-8-36(32-41)47-48(51(66)63-26-23-42(65)24-27-63)50(52(54,55)56)60(3)49(47)35-12-14-37(53)15-13-35/h4-21,32-33,39,42,57-58,65H,22-31,34H2,1-3H3/t39-/m1/s1.

What are the key properties of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 1045.65 g/mol, XLogP of 10.19, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-5-(trifluoromethyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 154027139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).