(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C19H19BrN2O4S — CID 92688824

IUPAC(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Br)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H19BrN2O4S/c1-27(25,26)11-10-17(18(23)21-15-8-6-14(20)7-9-15)22-12-13-4-2-3-5-16(13)19(22)24/h2-9,17H,10-12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyUIJOBOCJBNGQJB-KRWDZBQOSA-N
MW451.34 g/mol
LogP2.85
Rot. Bonds6

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

(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 92688824) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID92688824
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Br)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C19H19BrN2O4S/c1-27(25,26)11-10-17(18(23)21-15-8-6-14(20)7-9-15)22-12-13-4-2-3-5-16(13)19(22)24/h2-9,17H,10-12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyUIJOBOCJBNGQJB-KRWDZBQOSA-N
XLogP2.85
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 52.85
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
(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688803
N-(6-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905804
(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688754
(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
N-(4-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 50757779
(2R)-N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92742007
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 75155964
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905878
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 92688824) is (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Br)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is UIJOBOCJBNGQJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-27(25,26)11-10-17(18(23)21-15-8-6-14(20)7-9-15)22-12-13-4-2-3-5-16(13)19(22)24/h2-9,17H,10-12H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 451.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 92688824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).