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

C21H15Cl2NO3S — CID 2812312

IUPAC2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2NO3S/c22-13-8-10-14(11-9-13)28-19-7-3-6-18(23)17(19)12-24-20(25)15-4-1-2-5-16(15)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyWAXOGRAUEZGHLG-UHFFFAOYSA-N
MW432.33 g/mol
LogP5.77
Rot. Bonds6

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

2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid (PubChem CID 2812312) has the molecular formula C21H15Cl2NO3S and a molecular weight of 432.33 g/mol. Its IUPAC name is 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
PubChem CID2812312
Molecular FormulaC21H15Cl2NO3S
Molecular Weight432.33 g/mol
Exact Mass431.01
IUPAC Name2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2NO3S/c22-13-8-10-14(11-9-13)28-19-7-3-6-18(23)17(19)12-24-20(25)15-4-1-2-5-16(15)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyWAXOGRAUEZGHLG-UHFFFAOYSA-N
XLogP5.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid 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-[[2-chloro-6-(2,4-dichlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
CID 56928041
1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea
CID 2812307
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
1,4-dichlorobenzene;phthalic acid
CID 146444395
1-[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]propan-2-amine
CID 63819430
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
(2,6-dichlorophenyl)methylcarbamic acid
CID 77230594
2,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 23019893
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
2-[(2-fluorophenyl)methylcarbamoyl]benzoic acid
CID 43397101
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid (CID 2812312) is 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
The InChIKey is WAXOGRAUEZGHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3S/c22-13-8-10-14(11-9-13)28-19-7-3-6-18(23)17(19)12-24-20(25)15-4-1-2-5-16(15)21(26)27/h1-11H,12H2,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid?
2-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid has a molecular weight of 432.33 g/mol, XLogP of 5.77, 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-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 2812312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).