N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide

C24H21NO4S — CID 7741752

IUPACN-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H21NO4S/c1-24(2,3)16-9-11-17(12-10-16)25-23(27)15-8-13-19-21(14-15)30(28,29)20-7-5-4-6-18(20)22(19)26/h4-14H,1-3H3,(H,25,27)
InChIKeyVQCAODONGGNEBK-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.61
Rot. Bonds2

About N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 7741752) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID7741752
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC NameN-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H21NO4S/c1-24(2,3)16-9-11-17(12-10-16)25-23(27)15-8-13-19-21(14-15)30(28,29)20-7-5-4-6-18(20)22(19)26/h4-14H,1-3H3,(H,25,27)
InChIKeyVQCAODONGGNEBK-UHFFFAOYSA-N
XLogP4.61
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acridone-Based Inhibitor, 4f
CID 16748142
BW 616U76
CID 131145
2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
CID 134821990
4-methyl-N-phenyl-3-(phenylsulfamoyl)benzamide
CID 1246311
N-(4-Acetyl-phenyl)-4-benzenesulfonyl-benzamide
CID 1119052
4-{[(5-tert-butyl-2,3-dimethylphenyl)sulfonyl]amino}-N-(2-methylphenyl)benzamide
CID 2197002
N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2335386
N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2443473
N-(4-acetamidophenyl)-4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzamide
CID 2557752
N-(9,10,10-trioxothioxanthen-2-yl)acetamide
CID 10040515
N-(9,10,10-trioxo-6-propylthioxanthen-3-yl)acetamide
CID 10450128
N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide
CID 10470959

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 7741752) is N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is VQCAODONGGNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-24(2,3)16-9-11-17(12-10-16)25-23(27)15-8-13-19-21(14-15)30(28,29)20-7-5-4-6-18(20)22(19)26/h4-14H,1-3H3,(H,25,27).
What are the key properties of N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 7741752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).