N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

C18H19ClN2O5S — CID 25163718

IUPACN-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C18H19ClN2O5S/c1-27(25,26)11-6-7-14(19)15(10-11)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,22)
InChIKeyWGGHPZBVMAGGBG-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.02
Rot. Bonds5

About N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (PubChem CID 25163718) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
PubChem CID25163718
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C18H19ClN2O5S/c1-27(25,26)11-6-7-14(19)15(10-11)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,22)
InChIKeyWGGHPZBVMAGGBG-UHFFFAOYSA-N
XLogP2.02
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (CID 25163718) is N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The InChIKey is WGGHPZBVMAGGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-27(25,26)11-6-7-14(19)15(10-11)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,22).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide has a molecular weight of 410.88 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 25163718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).