[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate

C26H33Cl2N6O8PS — CID 87222314

About [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate

[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate (PubChem CID 87222314) has the molecular formula C26H33Cl2N6O8PS and a molecular weight of 691.53 g/mol. Its IUPAC name is [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate.

Molecular Properties

• Compound Name: [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate
• PubChem CID: 87222314
• Molecular Formula: C26H33Cl2N6O8PS
• Molecular Weight: 691.53 g/mol
• Exact Mass: 690.12
• IUPAC Name: [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate
• SMILES: CN1CCN(CCNC(=O)N(OP(=O)(O)O)C2CCN(S(=O)(=O)c3cc(C#N)ccc3Oc3cc(Cl)cc(Cl)c3)CC2)CC1
• InChI: InChI=1S/C26H33Cl2N6O8PS/c1-31-10-12-32(13-11-31)9-6-30-26(35)34(42-43(36,37)38)22-4-7-33(8-5-22)44(39,40)25-14-19(18-29)2-3-24(25)41-23-16-20(27)15-21(28)17-23/h2-3,14-17,22H,4-13H2,1H3,(H,30,35)(H2,36,37,38)
• InChIKey: GNGTVUCWLABFEY-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 175.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate?

The IUPAC name of [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate (CID 87222314) is [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate.

What is the SMILES notation for [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate?

The canonical SMILES for [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate is CN1CCN(CCNC(=O)N(OP(=O)(O)O)C2CCN(S(=O)(=O)c3cc(C#N)ccc3Oc3cc(Cl)cc(Cl)c3)CC2)CC1.

What is the InChIKey of [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate?

The InChIKey is GNGTVUCWLABFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N6O8PS/c1-31-10-12-32(13-11-31)9-6-30-26(35)34(42-43(36,37)38)22-4-7-33(8-5-22)44(39,40)25-14-19(18-29)2-3-24(25)41-23-16-20(27)15-21(28)17-23/h2-3,14-17,22H,4-13H2,1H3,(H,30,35)(H2,36,37,38).

What are the key properties of [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate?

[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate has a molecular weight of 691.53 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate is sourced from PubChem (CID 87222314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).