3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid

C22H17Cl2NO3S — CID 5275171

IUPAC3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCc1ccc(-c2ccccc2SCC(=O)Nc2ccc(C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2NO3S/c1-13-6-8-15(17(23)10-13)16-4-2-3-5-20(16)29-12-21(26)25-19-9-7-14(22(27)28)11-18(19)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyDLIDWMISTXQSAF-UHFFFAOYSA-N
MW446.36 g/mol
LogP6.40
Rot. Bonds6

About 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid

3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 5275171) has the molecular formula C22H17Cl2NO3S and a molecular weight of 446.36 g/mol. Its IUPAC name is 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID5275171
Molecular FormulaC22H17Cl2NO3S
Molecular Weight446.36 g/mol
Exact Mass445.03
IUPAC Name3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCc1ccc(-c2ccccc2SCC(=O)Nc2ccc(C(=O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2NO3S/c1-13-6-8-15(17(23)10-13)16-4-2-3-5-20(16)29-12-21(26)25-19-9-7-14(22(27)28)11-18(19)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyDLIDWMISTXQSAF-UHFFFAOYSA-N
XLogP6.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]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-amino-5-methylphenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 79127095
N-(2-chloro-4-methylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 16567890
N-(2-chloro-4-methylphenyl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131471
N-(2-chlorophenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2616242
N-(2-chloro-4-methylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 4297004
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
2-(2-amino-6-chlorophenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 43304793
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 79128006
N-(2-chloro-4-methylphenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392747
N-(2-chloro-4-fluorophenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2708633
4-chloro-3-(2-chloro-4-methylphenyl)benzoic acid
CID 53226634

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid (CID 5275171) is 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid is Cc1ccc(-c2ccccc2SCC(=O)Nc2ccc(C(=O)O)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is DLIDWMISTXQSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3S/c1-13-6-8-15(17(23)10-13)16-4-2-3-5-20(16)29-12-21(26)25-19-9-7-14(22(27)28)11-18(19)24/h2-11H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid?
3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 446.36 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 5275171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).