CID 89055853

C20H15BCl3N5O2S — CID 89055853

IUPAC—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C20H15BCl3N5O2S/c21-14-11-26-29-19(10-18(28-20(14)29)13-3-1-2-4-15(13)22)25-7-8-27-32(30,31)12-5-6-16(23)17(24)9-12/h1-6,9-11,25,27H,7-8H2
InChIKeyUWZRJYDZIXWFMV-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.54
Rot. Bonds7

About CID 89055853

CID 89055853 (PubChem CID 89055853) has the molecular formula C20H15BCl3N5O2S and a molecular weight of 506.61 g/mol.

Molecular Properties

Compound NameCID 89055853
PubChem CID89055853
Molecular FormulaC20H15BCl3N5O2S
Molecular Weight506.61 g/mol
Exact Mass505.01
IUPAC Name—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C20H15BCl3N5O2S/c21-14-11-26-29-19(10-18(28-20(14)29)13-3-1-2-4-15(13)22)25-7-8-27-32(30,31)12-5-6-16(23)17(24)9-12/h1-6,9-11,25,27H,7-8H2
InChIKeyUWZRJYDZIXWFMV-UHFFFAOYSA-N
XLogP3.54
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.54
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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Related Compounds

CID 89365760
CID 89365760
CID 89055860
CID 89055860
CID 89055813
CID 89055813
3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide
CID 70877184
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 21067490
CID 89297950
CID 89297950
CID 89055508
CID 89055508
2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
CID 21065731
CID 89055430
CID 89055430
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 21067437
CID 88986614
CID 88986614
CID 89055429
CID 89055429

Frequently Asked Questions

What is the IUPAC name of CID 89055853?
The IUPAC name of CID 89055853 (CID 89055853) is not available.
What is the SMILES notation for CID 89055853?
The canonical SMILES for CID 89055853 is [B]c1cnn2c(NCCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055853?
The InChIKey is UWZRJYDZIXWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BCl3N5O2S/c21-14-11-26-29-19(10-18(28-20(14)29)13-3-1-2-4-15(13)22)25-7-8-27-32(30,31)12-5-6-16(23)17(24)9-12/h1-6,9-11,25,27H,7-8H2.
What are the key properties of CID 89055853?
CID 89055853 has a molecular weight of 506.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055853 is sourced from PubChem (CID 89055853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).