CID 89020280

C17H15BF2N4O3S — CID 89020280

IUPAC—
SMILES[B]c1ccc(Nc2c(NS(=O)(=O)C3CCC3)cn(CC#N)c(=O)c2F)c(F)c1
InChIInChI=1S/C17H15BF2N4O3S/c18-10-4-5-13(12(19)8-10)22-16-14(23-28(26,27)11-2-1-3-11)9-24(7-6-21)17(25)15(16)20/h4-5,8-9,11,22-23H,1-3,7H2
InChIKeyYJTQNGVBQMTODW-UHFFFAOYSA-N
MW404.21 g/mol
LogP1.48
Rot. Bonds6

About CID 89020280

CID 89020280 (PubChem CID 89020280) has the molecular formula C17H15BF2N4O3S and a molecular weight of 404.21 g/mol.

Molecular Properties

Compound NameCID 89020280
PubChem CID89020280
Molecular FormulaC17H15BF2N4O3S
Molecular Weight404.21 g/mol
Exact Mass404.09
IUPAC Name—
SMILES[B]c1ccc(Nc2c(NS(=O)(=O)C3CCC3)cn(CC#N)c(=O)c2F)c(F)c1
InChIInChI=1S/C17H15BF2N4O3S/c18-10-4-5-13(12(19)8-10)22-16-14(23-28(26,27)11-2-1-3-11)9-24(7-6-21)17(25)15(16)20/h4-5,8-9,11,22-23H,1-3,7H2
InChIKeyYJTQNGVBQMTODW-UHFFFAOYSA-N
XLogP1.48
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89020280?
The IUPAC name of CID 89020280 (CID 89020280) is not available.
What is the SMILES notation for CID 89020280?
The canonical SMILES for CID 89020280 is [B]c1ccc(Nc2c(NS(=O)(=O)C3CCC3)cn(CC#N)c(=O)c2F)c(F)c1.
What is the InChIKey of CID 89020280?
The InChIKey is YJTQNGVBQMTODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BF2N4O3S/c18-10-4-5-13(12(19)8-10)22-16-14(23-28(26,27)11-2-1-3-11)9-24(7-6-21)17(25)15(16)20/h4-5,8-9,11,22-23H,1-3,7H2.
What are the key properties of CID 89020280?
CID 89020280 has a molecular weight of 404.21 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89020280 is sourced from PubChem (CID 89020280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).