N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

C56H66ClN7O5S2 — CID 159095378

About N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 159095378) has the molecular formula C56H66ClN7O5S2 and a molecular weight of 1016.78 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 159095378
• Molecular Formula: C56H66ClN7O5S2
• Molecular Weight: 1016.78 g/mol
• Exact Mass: 1015.43
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCOCC6)cn(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1
• InChI: InChI=1S/C56H66ClN7O5S2/c1-40(2)64-38-52(56(66)63-32-34-69-35-33-63)54(55(64)42-12-14-44(57)15-13-42)43-8-7-9-48(37-43)62-30-28-61(29-31-62)47-18-16-45(17-19-47)59-71(67,68)51-20-21-53(41(3)36-51)58-46(39-70-50-10-5-4-6-11-50)22-25-60-26-23-49(65)24-27-60/h4-21,36-38,40,46,49,58-59,65H,22-35,39H2,1-3H3/t46-/m1/s1
• InChIKey: PCZKTGFERPGSCD-YACUFSJGSA-N
• XLogP: 10.38
• TPSA: 122.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.78
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	3
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-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (CID 159095378) is N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CCOCC6)cn(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.

What is the InChIKey of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The InChIKey is PCZKTGFERPGSCD-YACUFSJGSA-N. The full InChI is InChI=1S/C56H66ClN7O5S2/c1-40(2)64-38-52(56(66)63-32-34-69-35-33-63)54(55(64)42-12-14-44(57)15-13-42)43-8-7-9-48(37-43)62-30-28-61(29-31-62)47-18-16-45(17-19-47)59-71(67,68)51-20-21-53(41(3)36-51)58-46(39-70-50-10-5-4-6-11-50)22-25-60-26-23-49(65)24-27-60/h4-21,36-38,40,46,49,58-59,65H,22-35,39H2,1-3H3/t46-/m1/s1.

What are the key properties of N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 1016.78 g/mol, XLogP of 10.38, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 159095378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).