CID 89055654

C22H21BClN5O4S2 — CID 89055654

IUPAC—
SMILES[B]c1cnn2c(NCCCN(C)S(=O)(=O)c3ccsc3C(=O)OC)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H21BClN5O4S2/c1-28(35(31,32)18-8-11-34-20(18)22(30)33-2)10-5-9-25-19-12-17(14-6-3-4-7-16(14)24)27-21-15(23)13-26-29(19)21/h3-4,6-8,11-13,25H,5,9-10H2,1-2H3
InChIKeyVVJXXDJOIZJDID-UHFFFAOYSA-N
MW529.84 g/mol
LogP2.81
Rot. Bonds9

About CID 89055654

CID 89055654 (PubChem CID 89055654) has the molecular formula C22H21BClN5O4S2 and a molecular weight of 529.84 g/mol.

Molecular Properties

Compound NameCID 89055654
PubChem CID89055654
Molecular FormulaC22H21BClN5O4S2
Molecular Weight529.84 g/mol
Exact Mass529.08
IUPAC Name—
SMILES[B]c1cnn2c(NCCCN(C)S(=O)(=O)c3ccsc3C(=O)OC)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H21BClN5O4S2/c1-28(35(31,32)18-8-11-34-20(18)22(30)33-2)10-5-9-25-19-12-17(14-6-3-4-7-16(14)24)27-21-15(23)13-26-29(19)21/h3-4,6-8,11-13,25H,5,9-10H2,1-2H3
InChIKeyVVJXXDJOIZJDID-UHFFFAOYSA-N
XLogP2.81
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.84
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 89055645
CID 89055645
methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate
CID 21067350
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
CID 21067787
CID 89055430
CID 89055430
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2,3-dichloro-N-methylbenzenesulfonamide
CID 21067765
CID 89055268
CID 89055268
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 21067795
CID 89055460
CID 89055460
4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide
CID 21066368
CID 89055813
CID 89055813
methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 58781234
CID 88986614
CID 88986614

Frequently Asked Questions

What is the IUPAC name of CID 89055654?
The IUPAC name of CID 89055654 (CID 89055654) is not available.
What is the SMILES notation for CID 89055654?
The canonical SMILES for CID 89055654 is [B]c1cnn2c(NCCCN(C)S(=O)(=O)c3ccsc3C(=O)OC)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055654?
The InChIKey is VVJXXDJOIZJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BClN5O4S2/c1-28(35(31,32)18-8-11-34-20(18)22(30)33-2)10-5-9-25-19-12-17(14-6-3-4-7-16(14)24)27-21-15(23)13-26-29(19)21/h3-4,6-8,11-13,25H,5,9-10H2,1-2H3.
What are the key properties of CID 89055654?
CID 89055654 has a molecular weight of 529.84 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055654 is sourced from PubChem (CID 89055654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).