(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C20H18ClNO4S — CID 7698673

IUPAC(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)Oc1ccc(Cl)cc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO4S/c1-12-11-13(21)7-8-17(12)26-20(25)16(9-10-27-2)22-18(23)14-5-3-4-6-15(14)19(22)24/h3-8,11,16H,9-10H2,1-2H3/t16-/m1/s1
InChIKeyCXEUBUNJNDAHER-MRXNPFEDSA-N
MW403.89 g/mol
LogP3.97
Rot. Bonds6

About (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 7698673) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID7698673
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)Oc1ccc(Cl)cc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO4S/c1-12-11-13(21)7-8-17(12)26-20(25)16(9-10-27-2)22-18(23)14-5-3-4-6-15(14)19(22)24/h3-8,11,16H,9-10H2,1-2H3/t16-/m1/s1
InChIKeyCXEUBUNJNDAHER-MRXNPFEDSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19172732
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 8886668
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
1,3-benzodioxol-5-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401441
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401440
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41492662
(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2173220
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 7698673) is (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@H](C(=O)Oc1ccc(Cl)cc1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is CXEUBUNJNDAHER-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-12-11-13(21)7-8-17(12)26-20(25)16(9-10-27-2)22-18(23)14-5-3-4-6-15(14)19(22)24/h3-8,11,16H,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 403.89 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 7698673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).