[1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid

C16H17F2N2O6PS — CID 46888417

IUPAC[1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid
SMILESO=C1Nc2ccc(S(=O)(=O)NCCCCC(F)(F)P(=O)(O)O)c3cccc1c23
InChIInChI=1S/C16H17F2N2O6PS/c17-16(18,27(22,23)24)8-1-2-9-19-28(25,26)13-7-6-12-14-10(13)4-3-5-11(14)15(21)20-12/h3-7,19H,1-2,8-9H2,(H,20,21)(H2,22,23,24)
InChIKeyXJAMZKSEHMSRHJ-UHFFFAOYSA-N
MW434.36 g/mol
LogP2.62
Rot. Bonds8

About [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid

[1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid (PubChem CID 46888417) has the molecular formula C16H17F2N2O6PS and a molecular weight of 434.36 g/mol. Its IUPAC name is [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid
PubChem CID46888417
Molecular FormulaC16H17F2N2O6PS
Molecular Weight434.36 g/mol
Exact Mass434.05
IUPAC Name[1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid
SMILESO=C1Nc2ccc(S(=O)(=O)NCCCCC(F)(F)P(=O)(O)O)c3cccc1c23
InChIInChI=1S/C16H17F2N2O6PS/c17-16(18,27(22,23)24)8-1-2-9-19-28(25,26)13-7-6-12-14-10(13)4-3-5-11(14)15(21)20-12/h3-7,19H,1-2,8-9H2,(H,20,21)(H2,22,23,24)
InChIKeyXJAMZKSEHMSRHJ-UHFFFAOYSA-N
XLogP2.62
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid (CID 46888417) is [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid is O=C1Nc2ccc(S(=O)(=O)NCCCCC(F)(F)P(=O)(O)O)c3cccc1c23.
What is the InChIKey of [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid?
The InChIKey is XJAMZKSEHMSRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N2O6PS/c17-16(18,27(22,23)24)8-1-2-9-19-28(25,26)13-7-6-12-14-10(13)4-3-5-11(14)15(21)20-12/h3-7,19H,1-2,8-9H2,(H,20,21)(H2,22,23,24).
What are the key properties of [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid?
[1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid has a molecular weight of 434.36 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentyl]phosphonic acid is sourced from PubChem (CID 46888417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).