N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C47H51ClN6O5S2 — CID 67069527

About N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 67069527) has the molecular formula C47H51ClN6O5S2 and a molecular weight of 879.55 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 67069527
• Molecular Formula: C47H51ClN6O5S2
• Molecular Weight: 879.55 g/mol
• Exact Mass: 878.31
• IUPAC Name: N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2[C@@H]3CCC[C@H]2CC3)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C47H51ClN6O5S2/c48-37-17-13-34(14-18-37)44-12-5-4-7-36(44)32-51-27-29-52(30-28-51)39-19-15-35(16-20-39)47(55)50-61(58,59)43-23-24-45(46(31-43)54(56)57)49-38(33-60-42-10-2-1-3-11-42)25-26-53-40-8-6-9-41(53)22-21-40/h1-5,7,10-20,23-24,31,38,40-41,49H,6,8-9,21-22,25-30,32-33H2,(H,50,55)/t38-,40-,41+/m1/s1
• InChIKey: SCMABCCLWGEYPY-VXVQGVPYSA-N
• XLogP: 9.34
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.55
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 67069527) is N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2[C@@H]3CCC[C@H]2CC3)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is SCMABCCLWGEYPY-VXVQGVPYSA-N. The full InChI is InChI=1S/C47H51ClN6O5S2/c48-37-17-13-34(14-18-37)44-12-5-4-7-36(44)32-51-27-29-52(30-28-51)39-19-15-35(16-20-39)47(55)50-61(58,59)43-23-24-45(46(31-43)54(56)57)49-38(33-60-42-10-2-1-3-11-42)25-26-53-40-8-6-9-41(53)22-21-40/h1-5,7,10-20,23-24,31,38,40-41,49H,6,8-9,21-22,25-30,32-33H2,(H,50,55)/t38-,40-,41+/m1/s1.

What are the key properties of N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 879.55 g/mol, XLogP of 9.34, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 67069527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).