5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid

C17H15Cl2NO3S — CID 11617907

IUPAC5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid
SMILESCSC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H15Cl2NO3S/c1-24-15(8-10-2-4-11(18)5-3-10)16(21)20-14-7-6-12(19)9-13(14)17(22)23/h2-7,9,15H,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyGWLCCOWVBUEMSV-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.60
Rot. Bonds6

About 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid

5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid (PubChem CID 11617907) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid
PubChem CID11617907
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid
SMILESCSC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H15Cl2NO3S/c1-24-15(8-10-2-4-11(18)5-3-10)16(21)20-14-7-6-12(19)9-13(14)17(22)23/h2-7,9,15H,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyGWLCCOWVBUEMSV-UHFFFAOYSA-N
XLogP4.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2,4-Dichlorobenzamido)-5-methylbenzoic acid
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1-(2-Carboxyphenyl)-3-(4-chlorophenyl)urea
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2-((4-Chlorobenzyl)amino)benzoic acid
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4-Chloro-2-(phenylamino)benzoic acid
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CID 1217038
4-Chloro-2-acetamidobenzoic acid
CID 239963
2-[(2-Chlorobenzoyl)amino]benzoic acid
CID 728438
2-[3-[4-(3-Chlorophenyl)phenyl]propanoylamino]benzoic acid
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2-({[(4-Methylbenzyl)thio]acetyl}amino)benzoic acid
CID 976396

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid (CID 11617907) is 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid is CSC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid?
The InChIKey is GWLCCOWVBUEMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c1-24-15(8-10-2-4-11(18)5-3-10)16(21)20-14-7-6-12(19)9-13(14)17(22)23/h2-7,9,15H,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid?
5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid has a molecular weight of 384.28 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-(4-chlorophenyl)-2-methylsulfanylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 11617907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).