acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide

C25H36N4O6S — CID 162313111

About acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide

acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide (PubChem CID 162313111) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide
• PubChem CID: 162313111
• Molecular Formula: C25H36N4O6S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.24
• IUPAC Name: acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(CCC)cc3)CC2)c1
• InChI: InChI=1S/C23H32N4O4S.C2H4O2/c1-2-4-18-7-9-22(10-8-18)32(29,30)27-13-11-26(12-14-27)16-20(28)17-31-21-6-3-5-19(15-21)23(24)25;1-2(3)4/h3,5-10,15,20,28H,2,4,11-14,16-17H2,1H3,(H3,24,25);1H3,(H,3,4)
• InChIKey: PRHSJVJFMCRVLW-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 157.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide?

The IUPAC name of acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide (CID 162313111) is acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide.

What is the SMILES notation for acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide?

The canonical SMILES for acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(CCC)cc3)CC2)c1.

What is the InChIKey of acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide?

The InChIKey is PRHSJVJFMCRVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S.C2H4O2/c1-2-4-18-7-9-22(10-8-18)32(29,30)27-13-11-26(12-14-27)16-20(28)17-31-21-6-3-5-19(15-21)23(24)25;1-2(3)4/h3,5-10,15,20,28H,2,4,11-14,16-17H2,1H3,(H3,24,25);1H3,(H,3,4).

What are the key properties of acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide?

acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide has a molecular weight of 520.65 g/mol, XLogP of 1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide is sourced from PubChem (CID 162313111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).