N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

C57H68FN7O5S2 — CID 88850654

About N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 88850654) has the molecular formula C57H68FN7O5S2 and a molecular weight of 1014.35 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 88850654
• Molecular Formula: C57H68FN7O5S2
• Molecular Weight: 1014.35 g/mol
• Exact Mass: 1013.47
• IUPAC Name: N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCC(O)CC6)c(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)(O)CC1)CSc1ccccc1
• InChI: InChI=1S/C57H68FN7O5S2/c1-40-37-51(21-22-52(40)59-46(39-71-50-11-6-5-7-12-50)23-28-62-31-26-57(3,68)27-32-62)72(69,70)60-45-17-19-47(20-18-45)63-33-35-64(36-34-63)48-10-8-9-43(38-48)54-53(56(67)65-29-24-49(66)25-30-65)41(2)61(4)55(54)42-13-15-44(58)16-14-42/h5-22,37-38,46,49,59-60,66,68H,23-36,39H2,1-4H3/t46-/m1/s1
• InChIKey: DCSNVXQLFZDKAZ-YACUFSJGSA-N
• XLogP: 9.65
• TPSA: 133.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.35
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (CID 88850654) is N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCC(O)CC6)c(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(C)(O)CC1)CSc1ccccc1.

What is the InChIKey of N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The InChIKey is DCSNVXQLFZDKAZ-YACUFSJGSA-N. The full InChI is InChI=1S/C57H68FN7O5S2/c1-40-37-51(21-22-52(40)59-46(39-71-50-11-6-5-7-12-50)23-28-62-31-26-57(3,68)27-32-62)72(69,70)60-45-17-19-47(20-18-45)63-33-35-64(36-34-63)48-10-8-9-43(38-48)54-53(56(67)65-29-24-49(66)25-30-65)41(2)61(4)55(54)42-13-15-44(58)16-14-42/h5-22,37-38,46,49,59-60,66,68H,23-36,39H2,1-4H3/t46-/m1/s1.

What are the key properties of N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 1014.35 g/mol, XLogP of 9.65, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 88850654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).