(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

C20H19ClN2O3S — CID 8502417

IUPAC(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cc(Cl)ccc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19ClN2O3S/c1-12-7-8-13(21)11-16(12)22-18(24)17(9-10-27-2)23-19(25)14-5-3-4-6-15(14)20(23)26/h3-8,11,17H,9-10H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyWLXJFMUIUFKIJW-QGZVFWFLSA-N
MW402.90 g/mol
LogP4.00
Rot. Bonds6

About (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 8502417) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID8502417
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cc(Cl)ccc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19ClN2O3S/c1-12-7-8-13(21)11-16(12)22-18(24)17(9-10-27-2)23-19(25)14-5-3-4-6-15(14)20(23)26/h3-8,11,17H,9-10H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyWLXJFMUIUFKIJW-QGZVFWFLSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide 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

N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2711432
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2S)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7728470
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid
CID 41094779
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7698673
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (CID 8502417) is (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is CSCC[C@H](C(=O)Nc1cc(Cl)ccc1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is WLXJFMUIUFKIJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-12-7-8-13(21)11-16(12)22-18(24)17(9-10-27-2)23-19(25)14-5-3-4-6-15(14)20(23)26/h3-8,11,17H,9-10H2,1-2H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 402.90 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 8502417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).