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

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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).