2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid

C21H14Cl3NO3S — CID 56928041

IUPAC2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyHLWGMGIORMMWMJ-UHFFFAOYSA-N
MW466.77 g/mol
LogP6.43
Rot. Bonds6

About 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid

2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid (PubChem CID 56928041) has the molecular formula C21H14Cl3NO3S and a molecular weight of 466.77 g/mol. Its IUPAC name is 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
PubChem CID56928041
Molecular FormulaC21H14Cl3NO3S
Molecular Weight466.77 g/mol
Exact Mass464.98
IUPAC Name2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKeyHLWGMGIORMMWMJ-UHFFFAOYSA-N
XLogP6.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.77
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid (CID 56928041) is 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
The InChIKey is HLWGMGIORMMWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid has a molecular weight of 466.77 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 56928041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).