4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C29H20Cl2N2O6S — CID 18896638

IUPAC4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)c2)c(C(=O)O)c1
InChIInChI=1S/C29H20Cl2N2O6S/c30-23-12-10-19(15-24(23)31)33-27(35)25(16-5-2-1-3-6-16)40-20-8-4-7-18(14-20)32-26(34)21-11-9-17(28(36)37)13-22(21)29(38)39/h1-15,25H,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
InChIKeyBIKIWSNXIUGVDP-UHFFFAOYSA-N
MW595.46 g/mol
LogP7.11
Rot. Bonds9

About 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896638) has the molecular formula C29H20Cl2N2O6S and a molecular weight of 595.46 g/mol. Its IUPAC name is 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18896638
Molecular FormulaC29H20Cl2N2O6S
Molecular Weight595.46 g/mol
Exact Mass594.04
IUPAC Name4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)c2)c(C(=O)O)c1
InChIInChI=1S/C29H20Cl2N2O6S/c30-23-12-10-19(15-24(23)31)33-27(35)25(16-5-2-1-3-6-16)40-20-8-4-7-18(14-20)32-26(34)21-11-9-17(28(36)37)13-22(21)29(38)39/h1-15,25H,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
InChIKeyBIKIWSNXIUGVDP-UHFFFAOYSA-N
XLogP7.11
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.46
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896679
4-[[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896668
4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896674
4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896566
4-[[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896666
2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18904368
4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896675
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896638) is 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)c2)c(C(=O)O)c1.
What is the InChIKey of 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BIKIWSNXIUGVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N2O6S/c30-23-12-10-19(15-24(23)31)33-27(35)25(16-5-2-1-3-6-16)40-20-8-4-7-18(14-20)32-26(34)21-11-9-17(28(36)37)13-22(21)29(38)39/h1-15,25H,(H,32,34)(H,33,35)(H,36,37)(H,38,39).
What are the key properties of 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 595.46 g/mol, XLogP of 7.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).