4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid

C23H18Cl2N2O4S — CID 1026206

IUPAC4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18Cl2N2O4S/c24-16-8-5-15(19(25)11-16)12-32-13-21(28)27-20-4-2-1-3-18(20)22(29)26-17-9-6-14(7-10-17)23(30)31/h1-11H,12-13H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyFWCCSRRANQWJMB-UHFFFAOYSA-N
MW489.38 g/mol
LogP5.82
Rot. Bonds8

About 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid

4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid (PubChem CID 1026206) has the molecular formula C23H18Cl2N2O4S and a molecular weight of 489.38 g/mol. Its IUPAC name is 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
PubChem CID1026206
Molecular FormulaC23H18Cl2N2O4S
Molecular Weight489.38 g/mol
Exact Mass488.04
IUPAC Name4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18Cl2N2O4S/c24-16-8-5-15(19(25)11-16)12-32-13-21(28)27-20-4-2-1-3-18(20)22(29)26-17-9-6-14(7-10-17)23(30)31/h1-11H,12-13H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyFWCCSRRANQWJMB-UHFFFAOYSA-N
XLogP5.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid (CID 1026206) is 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid is O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is FWCCSRRANQWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4S/c24-16-8-5-15(19(25)11-16)12-32-13-21(28)27-20-4-2-1-3-18(20)22(29)26-17-9-6-14(7-10-17)23(30)31/h1-11H,12-13H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 489.38 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1026206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).