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

C25H20Cl2N2O6S — CID 18896566

IUPAC4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O6S/c1-2-21(23(31)29-15-7-9-19(26)20(27)12-15)36-16-5-3-4-14(11-16)28-22(30)17-8-6-13(24(32)33)10-18(17)25(34)35/h3-12,21H,2H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)
InChIKeyFKYHVNVUSZJFIG-UHFFFAOYSA-N
MW547.42 g/mol
LogP6.15
Rot. Bonds9

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

4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896566) has the molecular formula C25H20Cl2N2O6S and a molecular weight of 547.42 g/mol. Its IUPAC name is 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18896566
Molecular FormulaC25H20Cl2N2O6S
Molecular Weight547.42 g/mol
Exact Mass546.04
IUPAC Name4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O6S/c1-2-21(23(31)29-15-7-9-19(26)20(27)12-15)36-16-5-3-4-14(11-16)28-22(30)17-8-6-13(24(32)33)10-18(17)25(34)35/h3-12,21H,2H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)
InChIKeyFKYHVNVUSZJFIG-UHFFFAOYSA-N
XLogP6.15
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896582
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896620
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908002
2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18902235
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896566) is 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FKYHVNVUSZJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O6S/c1-2-21(23(31)29-15-7-9-19(26)20(27)12-15)36-16-5-3-4-14(11-16)28-22(30)17-8-6-13(24(32)33)10-18(17)25(34)35/h3-12,21H,2H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35).
What are the key properties of 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 547.42 g/mol, XLogP of 6.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).