4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide

C48H53ClN6O8S — CID 46830681

About 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide

4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 46830681) has the molecular formula C48H53ClN6O8S and a molecular weight of 909.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
• PubChem CID: 46830681
• Molecular Formula: C48H53ClN6O8S
• Molecular Weight: 909.51 g/mol
• Exact Mass: 908.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3cc(OCCN4CCCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1
• InChI: InChI=1S/C48H53ClN6O8S/c49-38-10-8-36(9-11-38)43-16-13-41(62-29-26-52-20-4-5-21-52)30-37(43)34-53-22-24-54(25-23-53)39-12-15-44(47(31-39)63-40-6-2-1-3-7-40)48(56)51-64(59,60)42-14-17-45(46(32-42)55(57)58)50-33-35-18-27-61-28-19-35/h1-3,6-17,30-32,35,50H,4-5,18-29,33-34H2,(H,51,56)
• InChIKey: IFYSCBSTYRSEKN-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 155.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.51
LogP ≤ 5	8.46
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 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide (CID 46830681) is 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3cc(OCCN4CCCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The InChIKey is IFYSCBSTYRSEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClN6O8S/c49-38-10-8-36(9-11-38)43-16-13-41(62-29-26-52-20-4-5-21-52)30-37(43)34-53-22-24-54(25-23-53)39-12-15-44(47(31-39)63-40-6-2-1-3-7-40)48(56)51-64(59,60)42-14-17-45(46(32-42)55(57)58)50-33-35-18-27-61-28-19-35/h1-3,6-17,30-32,35,50H,4-5,18-29,33-34H2,(H,51,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 909.51 g/mol, XLogP of 8.46, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 46830681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).