CID 89297950

C21H17BClF2N5O2S — CID 89297950

IUPAC—
SMILES[B]c1cnn2c(NCCCNS(=O)(=O)c3ccc(F)cc3F)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C21H17BClF2N5O2S/c22-15-12-27-30-20(11-18(29-21(15)30)14-4-1-2-5-16(14)23)26-8-3-9-28-33(31,32)19-7-6-13(24)10-17(19)25/h1-2,4-7,10-12,26,28H,3,8-9H2
InChIKeyGFVHQAGLMCKTJT-UHFFFAOYSA-N
MW487.73 g/mol
LogP2.90
Rot. Bonds8

About CID 89297950

CID 89297950 (PubChem CID 89297950) has the molecular formula C21H17BClF2N5O2S and a molecular weight of 487.73 g/mol.

Molecular Properties

Compound NameCID 89297950
PubChem CID89297950
Molecular FormulaC21H17BClF2N5O2S
Molecular Weight487.73 g/mol
Exact Mass487.09
IUPAC Name—
SMILES[B]c1cnn2c(NCCCNS(=O)(=O)c3ccc(F)cc3F)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C21H17BClF2N5O2S/c22-15-12-27-30-20(11-18(29-21(15)30)14-4-1-2-5-16(14)23)26-8-3-9-28-33(31,32)19-7-6-13(24)10-17(19)25/h1-2,4-7,10-12,26,28H,3,8-9H2
InChIKeyGFVHQAGLMCKTJT-UHFFFAOYSA-N
XLogP2.90
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.73
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89297950?
The IUPAC name of CID 89297950 (CID 89297950) is not available.
What is the SMILES notation for CID 89297950?
The canonical SMILES for CID 89297950 is [B]c1cnn2c(NCCCNS(=O)(=O)c3ccc(F)cc3F)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89297950?
The InChIKey is GFVHQAGLMCKTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BClF2N5O2S/c22-15-12-27-30-20(11-18(29-21(15)30)14-4-1-2-5-16(14)23)26-8-3-9-28-33(31,32)19-7-6-13(24)10-17(19)25/h1-2,4-7,10-12,26,28H,3,8-9H2.
What are the key properties of CID 89297950?
CID 89297950 has a molecular weight of 487.73 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89297950 is sourced from PubChem (CID 89297950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).