4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C19H18Cl2N2O4S — CID 22786254

IUPAC4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N2O4S/c1-11(19(27)23-15-4-2-3-14(20)18(15)21)28-13-7-5-12(6-8-13)22-16(24)9-10-17(25)26/h2-8,11H,9-10H2,1H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyHYVHXBMFOZCNNY-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.92
Rot. Bonds8

About 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786254) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786254
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Name4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N2O4S/c1-11(19(27)23-15-4-2-3-14(20)18(15)21)28-13-7-5-12(6-8-13)22-16(24)9-10-17(25)26/h2-8,11H,9-10H2,1H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyHYVHXBMFOZCNNY-UHFFFAOYSA-N
XLogP4.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dichlorophenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712386
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
N-(2,3-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2955781
4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786274
N-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23097051
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
N-[4-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 19630056
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010
3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119912127

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 22786254) is 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is HYVHXBMFOZCNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-11(19(27)23-15-4-2-3-14(20)18(15)21)28-13-7-5-12(6-8-13)22-16(24)9-10-17(25)26/h2-8,11H,9-10H2,1H3,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 441.34 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).