(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C19H18ClFN2O4S — CID 92688803

IUPAC(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCS(=O)(=O)CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H18ClFN2O4S/c1-28(26,27)9-8-17(18(24)22-13-6-7-16(21)15(20)10-13)23-11-12-4-2-3-5-14(12)19(23)25/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyOULGTROOVLGTJB-QGZVFWFLSA-N
MW424.88 g/mol
LogP2.88
Rot. Bonds6

About (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 92688803) has the molecular formula C19H18ClFN2O4S and a molecular weight of 424.88 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID92688803
Molecular FormulaC19H18ClFN2O4S
Molecular Weight424.88 g/mol
Exact Mass424.07
IUPAC Name(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCS(=O)(=O)CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H18ClFN2O4S/c1-28(26,27)9-8-17(18(24)22-13-6-7-16(21)15(20)10-13)23-11-12-4-2-3-5-14(12)19(23)25/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyOULGTROOVLGTJB-QGZVFWFLSA-N
XLogP2.88
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688824
(2R)-N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92742007
(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 75155964
(2R)-N-(3,5-dichlorophenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 40559094
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995
(2R)-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92721997
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 22524598
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905878

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 92688803) is (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is OULGTROOVLGTJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S/c1-28(26,27)9-8-17(18(24)22-13-6-7-16(21)15(20)10-13)23-11-12-4-2-3-5-14(12)19(23)25/h2-7,10,17H,8-9,11H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 424.88 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 92688803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).