4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C43H46ClN5O6S2 — CID 134150783

About 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 134150783) has the molecular formula C43H46ClN5O6S2 and a molecular weight of 828.46 g/mol. Its IUPAC name is 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 134150783
• Molecular Formula: C43H46ClN5O6S2
• Molecular Weight: 828.46 g/mol
• Exact Mass: 827.26
• IUPAC Name: 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H46ClN5O6S2/c1-47(2)25-24-34(29-56-36-8-4-3-5-9-36)45-40-21-20-37(28-41(40)49(52)53)57(54,55)46-43(51)32-14-18-35(19-15-32)48-26-22-31(23-27-48)42(50)39-11-7-6-10-38(39)30-12-16-33(44)17-13-30/h3-21,28,31,34,42,45,50H,22-27,29H2,1-2H3,(H,46,51)/t34-,42-/m0/s1
• InChIKey: CWJNKHAZRAKLJR-AJWXIOOLSA-N
• XLogP: 8.51
• TPSA: 145.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.46
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
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 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 134150783) is 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is CWJNKHAZRAKLJR-AJWXIOOLSA-N. The full InChI is InChI=1S/C43H46ClN5O6S2/c1-47(2)25-24-34(29-56-36-8-4-3-5-9-36)45-40-21-20-37(28-41(40)49(52)53)57(54,55)46-43(51)32-14-18-35(19-15-32)48-26-22-31(23-27-48)42(50)39-11-7-6-10-38(39)30-12-16-33(44)17-13-30/h3-21,28,31,34,42,45,50H,22-27,29H2,1-2H3,(H,46,51)/t34-,42-/m0/s1.

What are the key properties of 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 828.46 g/mol, XLogP of 8.51, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 134150783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).