(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C21H22N2O4S — CID 22524598

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCSCC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H22N2O4S/c1-28-11-8-17(23-13-14-4-2-3-5-16(14)21(23)25)20(24)22-15-6-7-18-19(12-15)27-10-9-26-18/h2-7,12,17H,8-11,13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyKHCHJNNVWYGJSP-QGZVFWFLSA-N
MW398.48 g/mol
LogP3.17
Rot. Bonds6

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 22524598) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID22524598
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCSCC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H22N2O4S/c1-28-11-8-17(23-13-14-4-2-3-5-16(14)21(23)25)20(24)22-15-6-7-18-19(12-15)27-10-9-26-18/h2-7,12,17H,8-11,13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyKHCHJNNVWYGJSP-QGZVFWFLSA-N
XLogP3.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92721997
N-(4-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 50757779
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995
(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 71754998
(2R)-N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92742007
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
4-methyl-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905757
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41071000
(2R)-N-(3,5-dichlorophenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 40559094
(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688824

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 22524598) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is CSCC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is KHCHJNNVWYGJSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-28-11-8-17(23-13-14-4-2-3-5-16(14)21(23)25)20(24)22-15-6-7-18-19(12-15)27-10-9-26-18/h2-7,12,17H,8-11,13H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 398.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 22524598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).