(4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C20H18ClNO6S — CID 2940823

IUPAC(4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO6S/c1-29(26,27)11-10-17(20(25)28-12-13-6-8-14(21)9-7-13)22-18(23)15-4-2-3-5-16(15)19(22)24/h2-9,17H,10-12H2,1H3
InChIKeyZTGJAMJACIRRJG-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.48
Rot. Bonds7

About (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

(4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 2940823) has the molecular formula C20H18ClNO6S and a molecular weight of 435.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID2940823
Molecular FormulaC20H18ClNO6S
Molecular Weight435.89 g/mol
Exact Mass435.05
IUPAC Name(4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO6S/c1-29(26,27)11-10-17(20(25)28-12-13-6-8-14(21)9-7-13)22-18(23)15-4-2-3-5-16(15)19(22)24/h2-9,17H,10-12H2,1H3
InChIKeyZTGJAMJACIRRJG-UHFFFAOYSA-N
XLogP2.48
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 2940823) is (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is ZTGJAMJACIRRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6S/c1-29(26,27)11-10-17(20(25)28-12-13-6-8-14(21)9-7-13)22-18(23)15-4-2-3-5-16(15)19(22)24/h2-9,17H,10-12H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
(4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 435.89 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 2940823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).