CID 145238312

C15H15BFN3O3S — CID 145238312

IUPAC—
SMILES[B]c1ccc(N(Cc2ccc(C(=O)NN)cc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C15H15BFN3O3S/c1-24(22,23)20(13-6-4-12(16)5-7-13)9-11-3-2-10(8-14(11)17)15(21)19-18/h2-8H,9,18H2,1H3,(H,19,21)
InChIKeyXLBAAQYCERIGSQ-UHFFFAOYSA-N
MW347.18 g/mol
LogP0.19
Rot. Bonds5

About CID 145238312

CID 145238312 (PubChem CID 145238312) has the molecular formula C15H15BFN3O3S and a molecular weight of 347.18 g/mol.

Molecular Properties

Compound NameCID 145238312
PubChem CID145238312
Molecular FormulaC15H15BFN3O3S
Molecular Weight347.18 g/mol
Exact Mass347.09
IUPAC Name—
SMILES[B]c1ccc(N(Cc2ccc(C(=O)NN)cc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C15H15BFN3O3S/c1-24(22,23)20(13-6-4-12(16)5-7-13)9-11-3-2-10(8-14(11)17)15(21)19-18/h2-8H,9,18H2,1H3,(H,19,21)
InChIKeyXLBAAQYCERIGSQ-UHFFFAOYSA-N
XLogP0.19
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 145239090
CID 145239090
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 159418025
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
CID 126508243
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
N-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 19062175
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)acetamide
CID 126544337
methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate
CID 56578849
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
CID 126506645
N-cyclohexyl-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 53282659

Frequently Asked Questions

What is the IUPAC name of CID 145238312?
The IUPAC name of CID 145238312 (CID 145238312) is not available.
What is the SMILES notation for CID 145238312?
The canonical SMILES for CID 145238312 is [B]c1ccc(N(Cc2ccc(C(=O)NN)cc2F)S(C)(=O)=O)cc1.
What is the InChIKey of CID 145238312?
The InChIKey is XLBAAQYCERIGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFN3O3S/c1-24(22,23)20(13-6-4-12(16)5-7-13)9-11-3-2-10(8-14(11)17)15(21)19-18/h2-8H,9,18H2,1H3,(H,19,21).
What are the key properties of CID 145238312?
CID 145238312 has a molecular weight of 347.18 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145238312 is sourced from PubChem (CID 145238312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).