N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide

C20H12ClNO4S — CID 2335386

IUPACN-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12ClNO4S/c21-13-6-8-14(9-7-13)22-20(24)12-5-10-16-18(11-12)27(25,26)17-4-2-1-3-15(17)19(16)23/h1-11H,(H,22,24)
InChIKeyQRRWUGYFKOVZDC-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.97
Rot. Bonds2

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

N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 2335386) has the molecular formula C20H12ClNO4S and a molecular weight of 397.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID2335386
Molecular FormulaC20H12ClNO4S
Molecular Weight397.84 g/mol
Exact Mass397.02
IUPAC NameN-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12ClNO4S/c21-13-6-8-14(9-7-13)22-20(24)12-5-10-16-18(11-12)27(25,26)17-4-2-1-3-15(17)19(16)23/h1-11H,(H,22,24)
InChIKeyQRRWUGYFKOVZDC-UHFFFAOYSA-N
XLogP3.97
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-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

2-chloro-N-(2-methylphenyl)-5-(phenylsulfonyl)benzamide
CID 992292
2-chloro-N-(9-oxo-9H-thioxanthen-2-yl)benzamide
CID 3794832
N-(9,10,10-trioxo-6-propylthioxanthen-3-yl)acetamide
CID 10450128
N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide
CID 10470959
N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide
CID 10471770
3-[(4-chlorophenyl)-methylsulfamoyl]-N-(4-methylsulfonylphenyl)benzamide
CID 90343086
3-[(4-chlorophenyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide
CID 90343257
2-chloro-N-(4-methylphenyl)-5-(phenylsulfonyl)benzamide
CID 992290
2-chloro-N-(3-methylphenyl)-5-(phenylsulfonyl)benzamide
CID 992291
N-(4-tert-butylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7741752
9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide
CID 16551820
4-[(9,10,10-Trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid
CID 24747236

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 2335386) is N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is QRRWUGYFKOVZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO4S/c21-13-6-8-14(9-7-13)22-20(24)12-5-10-16-18(11-12)27(25,26)17-4-2-1-3-15(17)19(16)23/h1-11H,(H,22,24).
What are the key properties of N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 397.84 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 2335386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).