[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid

C46H49ClN6O9S — CID 67536915

About [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid

[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid (PubChem CID 67536915) has the molecular formula C46H49ClN6O9S and a molecular weight of 897.45 g/mol. Its IUPAC name is [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid.

Molecular Properties

• Compound Name: [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid
• PubChem CID: 67536915
• Molecular Formula: C46H49ClN6O9S
• Molecular Weight: 897.45 g/mol
• Exact Mass: 896.30
• IUPAC Name: [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid
• SMILES: CCN(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1)C(=O)O
• InChI: InChI=1S/C46H49ClN6O9S/c1-2-51(46(55)56)30-33-7-14-38(15-8-33)62-44-27-37(52-23-21-50(22-24-52)31-35-5-3-4-6-40(35)34-9-11-36(47)12-10-34)13-17-41(44)45(54)49-63(59,60)39-16-18-42(43(28-39)53(57)58)48-29-32-19-25-61-26-20-32/h3-18,27-28,32,48H,2,19-26,29-31H2,1H3,(H,49,54)(H,55,56)
• InChIKey: GYIACGQQGUONCG-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 183.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.45
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid?

The IUPAC name of [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid (CID 67536915) is [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid.

What is the SMILES notation for [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid?

The canonical SMILES for [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid is CCN(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1)C(=O)O.

What is the InChIKey of [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid?

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

What are the key properties of [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid?

[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid has a molecular weight of 897.45 g/mol, XLogP of 8.49, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid is sourced from PubChem (CID 67536915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).