4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid

C23H18Cl2N2O4S — CID 17296399

IUPAC4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H18Cl2N2O4S/c24-17-7-4-16(20(25)11-17)12-32-13-21(28)26-19-3-1-2-15(10-19)22(29)27-18-8-5-14(6-9-18)23(30)31/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyPTUQYNNKXSVHPR-UHFFFAOYSA-N
MW489.38 g/mol
LogP5.82
Rot. Bonds8

About 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid

4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid (PubChem CID 17296399) has the molecular formula C23H18Cl2N2O4S and a molecular weight of 489.38 g/mol. Its IUPAC name is 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
PubChem CID17296399
Molecular FormulaC23H18Cl2N2O4S
Molecular Weight489.38 g/mol
Exact Mass488.04
IUPAC Name4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H18Cl2N2O4S/c24-17-7-4-16(20(25)11-17)12-32-13-21(28)26-19-3-1-2-15(10-19)22(29)27-18-8-5-14(6-9-18)23(30)31/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyPTUQYNNKXSVHPR-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

Analyze 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid
CID 17342031
4-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2205148
N-[4-[[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]furan-2-carboxamide
CID 60575821
N-(3-acetylphenyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 2711464
1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea
CID 3741055
2-(2,4-dichlorophenyl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 46553550
3-acetamido-N-[(2,4-dichlorophenyl)methyl]benzamide
CID 17397210
N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
CID 43878146
N-(3-acetylphenyl)-3-(2,4-dichlorophenyl)propanamide
CID 100606597
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 100523985
2,4-dichloro-N-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902162

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid (CID 17296399) is 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid is O=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is PTUQYNNKXSVHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4S/c24-17-7-4-16(20(25)11-17)12-32-13-21(28)26-19-3-1-2-15(10-19)22(29)27-18-8-5-14(6-9-18)23(30)31/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 4-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid?
4-[[3-[[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-[[3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 17296399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).