(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide

C15H18N2O5S — CID 94189662

IUPAC(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N2O5S/c1-3-10(2)13(18)16-23(21,22)9-8-17-14(19)11-6-4-5-7-12(11)15(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)/t10-/m0/s1
InChIKeyURRQZGLDVXEGDF-JTQLQIEISA-N
MW338.39 g/mol
LogP0.77
Rot. Bonds6

About (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide

(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide (PubChem CID 94189662) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide
PubChem CID94189662
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N2O5S/c1-3-10(2)13(18)16-23(21,22)9-8-17-14(19)11-6-4-5-7-12(11)15(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)/t10-/m0/s1
InChIKeyURRQZGLDVXEGDF-JTQLQIEISA-N
XLogP0.77
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.77
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

N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-(2-methylphenyl)acetamide
CID 55758157
2-(1,3-dioxoisoindol-2-yl)ethanesulfonohydrazide
CID 83813899
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)ethanesulfonamide
CID 617178
2-(1,3-dioxoisoindol-2-yl)-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 110287773
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
6-(dimethylamino)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]pyridazine-3-carboxamide
CID 56583547
1-butan-2-yl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874830
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid
CID 108755168
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 53215786
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxo-2-piperidin-1-ylethyl)ethanesulfonamide
CID 110312688
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide
CID 45379603

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide (CID 94189662) is (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide is CC[C@H](C)C(=O)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide?
The InChIKey is URRQZGLDVXEGDF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-3-10(2)13(18)16-23(21,22)9-8-17-14(19)11-6-4-5-7-12(11)15(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)/t10-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide?
(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide has a molecular weight of 338.39 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide is sourced from PubChem (CID 94189662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).