(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide

C22H23BrN2O5S — CID 1259206

IUPAC(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccc(Br)cc3C2=O)c(C)c1
InChIInChI=1S/C22H23BrN2O5S/c1-12-9-13(2)19(14(3)10-12)24-20(26)18(7-8-31(4,29)30)25-21(27)16-6-5-15(23)11-17(16)22(25)28/h5-6,9-11,18H,7-8H2,1-4H3,(H,24,26)/t18-/m0/s1
InChIKeyNWQFWRKMVBPVBC-SFHVURJKSA-N
MW507.41 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide

(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 1259206) has the molecular formula C22H23BrN2O5S and a molecular weight of 507.41 g/mol. Its IUPAC name is (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID1259206
Molecular FormulaC22H23BrN2O5S
Molecular Weight507.41 g/mol
Exact Mass506.05
IUPAC Name(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccc(Br)cc3C2=O)c(C)c1
InChIInChI=1S/C22H23BrN2O5S/c1-12-9-13(2)19(14(3)10-12)24-20(26)18(7-8-31(4,29)30)25-21(27)16-6-5-15(23)11-17(16)22(25)28/h5-6,9-11,18H,7-8H2,1-4H3,(H,24,26)/t18-/m0/s1
InChIKeyNWQFWRKMVBPVBC-SFHVURJKSA-N
XLogP3.41
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide
CID 1256669
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126185736
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
CID 43712537
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide (CID 1259206) is (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccc(Br)cc3C2=O)c(C)c1.
What is the InChIKey of (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is NWQFWRKMVBPVBC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23BrN2O5S/c1-12-9-13(2)19(14(3)10-12)24-20(26)18(7-8-31(4,29)30)25-21(27)16-6-5-15(23)11-17(16)22(25)28/h5-6,9-11,18H,7-8H2,1-4H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide?
(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 507.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 1259206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).