CID 89300223

C17H10BClF3N7O2S — CID 89300223

IUPAC—
SMILES[B]c1cnc(-c2nncn2-c2ccn[nH]2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10BClF3N7O2S/c18-9-5-13(15(23-7-9)16-27-25-8-29(16)14-3-4-24-26-14)28-32(30,31)10-1-2-12(19)11(6-10)17(20,21)22/h1-8,28H,(H,24,26)
InChIKeyHFJSWHGQNXGGRE-UHFFFAOYSA-N
MW479.64 g/mol
LogP2.32
Rot. Bonds5

About CID 89300223

CID 89300223 (PubChem CID 89300223) has the molecular formula C17H10BClF3N7O2S and a molecular weight of 479.64 g/mol.

Molecular Properties

Compound NameCID 89300223
PubChem CID89300223
Molecular FormulaC17H10BClF3N7O2S
Molecular Weight479.64 g/mol
Exact Mass479.04
IUPAC Name—
SMILES[B]c1cnc(-c2nncn2-c2ccn[nH]2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10BClF3N7O2S/c18-9-5-13(15(23-7-9)16-27-25-8-29(16)14-3-4-24-26-14)28-32(30,31)10-1-2-12(19)11(6-10)17(20,21)22/h1-8,28H,(H,24,26)
InChIKeyHFJSWHGQNXGGRE-UHFFFAOYSA-N
XLogP2.32
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 71537263
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2,4-difluorobenzenesulfonamide
CID 71538952
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 71538955
N-[4-(3-amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chlorobenzenesulfonamide
CID 89463862
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-3-fluorobenzenesulfonamide
CID 89464020
4-[[6-amino-2-(4-chlorophenyl)-5H-imidazo[1,2-b]pyrazol-7-yl]diazenyl]benzenesulfonamide
CID 162394960
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-3,5-difluorobenzenesulfonamide
CID 89464274
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide
CID 89464332
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2,4-dichlorobenzenesulfonamide
CID 118721272
N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 155558882

Frequently Asked Questions

What is the IUPAC name of CID 89300223?
The IUPAC name of CID 89300223 (CID 89300223) is not available.
What is the SMILES notation for CID 89300223?
The canonical SMILES for CID 89300223 is [B]c1cnc(-c2nncn2-c2ccn[nH]2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of CID 89300223?
The InChIKey is HFJSWHGQNXGGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BClF3N7O2S/c18-9-5-13(15(23-7-9)16-27-25-8-29(16)14-3-4-24-26-14)28-32(30,31)10-1-2-12(19)11(6-10)17(20,21)22/h1-8,28H,(H,24,26).
What are the key properties of CID 89300223?
CID 89300223 has a molecular weight of 479.64 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89300223 is sourced from PubChem (CID 89300223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).