(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C19H21N3O4S — CID 92688754

IUPAC(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)nc1
InChIInChI=1S/C19H21N3O4S/c1-13-7-8-17(20-11-13)21-18(23)16(9-10-27(2,25)26)22-12-14-5-3-4-6-15(14)19(22)24/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,21,23)/t16-/m0/s1
InChIKeyJIMLGMJRYGQTLF-INIZCTEOSA-N
MW387.46 g/mol
LogP1.79
Rot. Bonds6

About (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 92688754) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID92688754
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)nc1
InChIInChI=1S/C19H21N3O4S/c1-13-7-8-17(20-11-13)21-18(23)16(9-10-27(2,25)26)22-12-14-5-3-4-6-15(14)19(22)24/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,21,23)/t16-/m0/s1
InChIKeyJIMLGMJRYGQTLF-INIZCTEOSA-N
XLogP1.79
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 92688754) is (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is Cc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)nc1.
What is the InChIKey of (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is JIMLGMJRYGQTLF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-7-8-17(20-11-13)21-18(23)16(9-10-27(2,25)26)22-12-14-5-3-4-6-15(14)19(22)24/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 387.46 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 92688754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).