4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide

C20H19N3O4S — CID 7926430

IUPAC4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
SMILESCSCC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O4S/c1-28-11-10-16(18(25)22-13-8-6-12(7-9-13)17(21)24)23-19(26)14-4-2-3-5-15(14)20(23)27/h2-9,16H,10-11H2,1H3,(H2,21,24)(H,22,25)/t16-/m0/s1
InChIKeyBWSMLULYMOSWEN-INIZCTEOSA-N
MW397.46 g/mol
LogP2.14
Rot. Bonds7

About 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide

4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide (PubChem CID 7926430) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
PubChem CID7926430
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
SMILESCSCC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O4S/c1-28-11-10-16(18(25)22-13-8-6-12(7-9-13)17(21)24)23-19(26)14-4-2-3-5-15(14)20(23)27/h2-9,16H,10-11H2,1H3,(H2,21,24)(H,22,25)/t16-/m0/s1
InChIKeyBWSMLULYMOSWEN-INIZCTEOSA-N
XLogP2.14
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
CID 108741108
(2S)-N-[4-[(2S)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993629
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993148
3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 9451739
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2374431
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide (CID 7926430) is 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide is CSCC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide?
The InChIKey is BWSMLULYMOSWEN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-28-11-10-16(18(25)22-13-8-6-12(7-9-13)17(21)24)23-19(26)14-4-2-3-5-15(14)20(23)27/h2-9,16H,10-11H2,1H3,(H2,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide?
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide has a molecular weight of 397.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide is sourced from PubChem (CID 7926430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).