4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid

C17H15Cl2NO3S — CID 2812313

IUPAC4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO3S/c18-11-4-6-12(7-5-11)24-15-3-1-2-14(19)13(15)10-20-16(21)8-9-17(22)23/h1-7H,8-10H2,(H,20,21)(H,22,23)
InChIKeyFXIDMLWZAFOIJA-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.63
Rot. Bonds7

About 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid

4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid (PubChem CID 2812313) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid
PubChem CID2812313
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO3S/c18-11-4-6-12(7-5-11)24-15-3-1-2-14(19)13(15)10-20-16(21)8-9-17(22)23/h1-7H,8-10H2,(H,20,21)(H,22,23)
InChIKeyFXIDMLWZAFOIJA-UHFFFAOYSA-N
XLogP4.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid (CID 2812313) is 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is FXIDMLWZAFOIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c18-11-4-6-12(7-5-11)24-15-3-1-2-14(19)13(15)10-20-16(21)8-9-17(22)23/h1-7H,8-10H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid?
4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 384.28 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 2812313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).