4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C46H49ClN6O9S — CID 46235544

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 46235544) has the molecular formula C46H49ClN6O9S and a molecular weight of 897.45 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 46235544
• Molecular Formula: C46H49ClN6O9S
• Molecular Weight: 897.45 g/mol
• Exact Mass: 896.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CN(C)C(=O)COc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C46H49ClN6O9S/c1-50(2)45(54)31-61-37-12-14-38(15-13-37)62-44-27-36(52-23-21-51(22-24-52)30-34-5-3-4-6-40(34)33-7-9-35(47)10-8-33)11-17-41(44)46(55)49-63(58,59)39-16-18-42(43(28-39)53(56)57)48-29-32-19-25-60-26-20-32/h3-18,27-28,32,48H,19-26,29-31H2,1-2H3,(H,49,55)
• InChIKey: BPXGNQYGSWWVJR-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 172.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.45
LogP ≤ 5	7.45
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)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 46235544) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CN(C)C(=O)COc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is BPXGNQYGSWWVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClN6O9S/c1-50(2)45(54)31-61-37-12-14-38(15-13-37)62-44-27-36(52-23-21-51(22-24-52)30-34-5-3-4-6-40(34)33-7-9-35(47)10-8-33)11-17-41(44)46(55)49-63(58,59)39-16-18-42(43(28-39)53(56)57)48-29-32-19-25-60-26-20-32/h3-18,27-28,32,48H,19-26,29-31H2,1-2H3,(H,49,55).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 897.45 g/mol, XLogP of 7.45, 16 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)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 46235544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).