[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid

C19H17Cl2N4O5PS — CID 25147517

About [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid

[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid (PubChem CID 25147517) has the molecular formula C19H17Cl2N4O5PS and a molecular weight of 515.32 g/mol. Its IUPAC name is [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid
• PubChem CID: 25147517
• Molecular Formula: C19H17Cl2N4O5PS
• Molecular Weight: 515.32 g/mol
• Exact Mass: 514.00
• IUPAC Name: [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid
• SMILES: O=P(O)(O)CN(c1ccc2c(c1)CCN2c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C19H17Cl2N4O5PS/c20-14-9-15(21)11-17(10-14)32(29,30)25(12-31(26,27)28)16-2-3-18-13(8-16)4-7-24(18)19-22-5-1-6-23-19/h1-3,5-6,8-11H,4,7,12H2,(H2,26,27,28)
• InChIKey: QEDMEHMHIZXWDJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.32
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid?

The IUPAC name of [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid (CID 25147517) is [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid.

What is the SMILES notation for [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid?

The canonical SMILES for [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid is O=P(O)(O)CN(c1ccc2c(c1)CCN2c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid?

The InChIKey is QEDMEHMHIZXWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N4O5PS/c20-14-9-15(21)11-17(10-14)32(29,30)25(12-31(26,27)28)16-2-3-18-13(8-16)4-7-24(18)19-22-5-1-6-23-19/h1-3,5-6,8-11H,4,7,12H2,(H2,26,27,28).

What are the key properties of [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid?

[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid has a molecular weight of 515.32 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid is sourced from PubChem (CID 25147517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).