5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid

C18H17Cl2NO3S — CID 2812315

IUPAC5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3S/c19-12-7-9-13(10-8-12)25-16-4-1-3-15(20)14(16)11-21-17(22)5-2-6-18(23)24/h1,3-4,7-10H,2,5-6,11H2,(H,21,22)(H,23,24)
InChIKeyGTAPDBCIHYBTLZ-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.02
Rot. Bonds8

About 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid

5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid (PubChem CID 2812315) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid
PubChem CID2812315
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3S/c19-12-7-9-13(10-8-12)25-16-4-1-3-15(20)14(16)11-21-17(22)5-2-6-18(23)24/h1,3-4,7-10H,2,5-6,11H2,(H,21,22)(H,23,24)
InChIKeyGTAPDBCIHYBTLZ-UHFFFAOYSA-N
XLogP5.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic 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 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid (CID 2812315) is 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is GTAPDBCIHYBTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c19-12-7-9-13(10-8-12)25-16-4-1-3-15(20)14(16)11-21-17(22)5-2-6-18(23)24/h1,3-4,7-10H,2,5-6,11H2,(H,21,22)(H,23,24).
What are the key properties of 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid?
5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 398.31 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 2812315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).