4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid

C19H20N2O4S — CID 22786241

IUPAC4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-13(19(25)21-14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)20-17(22)11-12-18(23)24/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyFWNQBVMDJCKYLN-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.61
Rot. Bonds8

About 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid

4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786241) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786241
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
SMILESCC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-13(19(25)21-14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)20-17(22)11-12-18(23)24/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyFWNQBVMDJCKYLN-UHFFFAOYSA-N
XLogP3.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786254
4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897016
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-N-phenylpropanamide
CID 19631549
4-[4-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 19713296
4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22785094
4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid
CID 22786304
4-[2-[4-(butanoylamino)phenyl]sulfanylpropanoylamino]benzamide
CID 19629813

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid (CID 22786241) is 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid is CC(Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is FWNQBVMDJCKYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13(19(25)21-14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)20-17(22)11-12-18(23)24/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid?
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 372.45 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).