4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid

C16H20ClNO4S — CID 120541875

IUPAC4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
SMILESCC(Sc1ccccc1Cl)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H20ClNO4S/c1-11(23-13-5-3-2-4-12(13)17)14(19)18-10-16(15(20)21)6-8-22-9-7-16/h2-5,11H,6-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyFGHNZKDXTNIDEM-UHFFFAOYSA-N
MW357.86 g/mol
LogP2.82
Rot. Bonds6

About 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid

4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120541875) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120541875
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Name4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
SMILESCC(Sc1ccccc1Cl)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H20ClNO4S/c1-11(23-13-5-3-2-4-12(13)17)14(19)18-10-16(15(20)21)6-8-22-9-7-16/h2-5,11H,6-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyFGHNZKDXTNIDEM-UHFFFAOYSA-N
XLogP2.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-chlorophenyl)sulfanyl-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331233
(2S)-2-(2-chlorophenyl)sulfanyl-N-[(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)methyl]propanamide
CID 95785433
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
CID 119498900
4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541780
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542809
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542776
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
2-(2-chlorophenyl)sulfanylpropanehydrazide
CID 61059907

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid (CID 120541875) is 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid is CC(Sc1ccccc1Cl)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is FGHNZKDXTNIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-11(23-13-5-3-2-4-12(13)17)14(19)18-10-16(15(20)21)6-8-22-9-7-16/h2-5,11H,6-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid?
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 357.86 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).