N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C45H49ClN8O5S2 — CID 16678551

About N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 16678551) has the molecular formula C45H49ClN8O5S2 and a molecular weight of 881.53 g/mol. Its IUPAC name is N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 16678551
• Molecular Formula: C45H49ClN8O5S2
• Molecular Weight: 881.53 g/mol
• Exact Mass: 880.30
• IUPAC Name: N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: Cn1nc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc21
• InChI: InChI=1S/C45H49ClN8O5S2/c1-50-43-29-37(53-23-21-52(22-24-53)31-34-7-5-6-10-40(34)33-11-13-35(46)14-12-33)15-17-41(43)45(48-50)49-61(57,58)39-16-18-42(44(30-39)54(55)56)47-36(19-20-51-25-27-59-28-26-51)32-60-38-8-3-2-4-9-38/h2-18,29-30,36,47H,19-28,31-32H2,1H3,(H,48,49)/t36-/m1/s1
• InChIKey: FOSKDGLTFBFDDL-PSXMRANNSA-N
• XLogP: 8.22
• TPSA: 138.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.53
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 16678551) is N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is Cn1nc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc21.

What is the InChIKey of N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is FOSKDGLTFBFDDL-PSXMRANNSA-N. The full InChI is InChI=1S/C45H49ClN8O5S2/c1-50-43-29-37(53-23-21-52(22-24-53)31-34-7-5-6-10-40(34)33-11-13-35(46)14-12-33)15-17-41(43)45(48-50)49-61(57,58)39-16-18-42(44(30-39)54(55)56)47-36(19-20-51-25-27-59-28-26-51)32-60-38-8-3-2-4-9-38/h2-18,29-30,36,47H,19-28,31-32H2,1H3,(H,48,49)/t36-/m1/s1.

What are the key properties of N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 881.53 g/mol, XLogP of 8.22, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16678551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).