N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide

C13H13FN2O4S — CID 170115852

IUPACN-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)N([C@@H](F)C[S@](C)=O)C2=O
InChIInChI=1S/C13H13FN2O4S/c1-7(17)15-9-5-3-4-8-11(9)13(19)16(12(8)18)10(14)6-21(2)20/h3-5,10H,6H2,1-2H3,(H,15,17)/t10-,21+/m1/s1
InChIKeyHYKLCRXOLNECQE-UZJPJQLHSA-N
MW312.32 g/mol
LogP0.92
Rot. Bonds4

About N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide

N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 170115852) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID170115852
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC NameN-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)N([C@@H](F)C[S@](C)=O)C2=O
InChIInChI=1S/C13H13FN2O4S/c1-7(17)15-9-5-3-4-8-11(9)13(19)16(12(8)18)10(14)6-21(2)20/h3-5,10H,6H2,1-2H3,(H,15,17)/t10-,21+/m1/s1
InChIKeyHYKLCRXOLNECQE-UZJPJQLHSA-N
XLogP0.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-(2-methylsulfinyl-1,3-dioxoisoindol-4-yl)acetamide
CID 166810201
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
CID 124563407
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
N-[1,3-dioxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindol-4-yl]acetamide
CID 90049010
N-(9-methylidene-10-oxoanthracen-1-yl)acetamide
CID 138614732
N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,2-diphenylacetamide
CID 23937725
N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide
CID 71464990
N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 90049077
N-[2-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-4-yl]acetamide
CID 3898701

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 170115852) is N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide is CC(=O)Nc1cccc2c1C(=O)N([C@@H](F)C[S@](C)=O)C2=O.
What is the InChIKey of N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is HYKLCRXOLNECQE-UZJPJQLHSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-7(17)15-9-5-3-4-8-11(9)13(19)16(12(8)18)10(14)6-21(2)20/h3-5,10H,6H2,1-2H3,(H,15,17)/t10-,21+/m1/s1.
What are the key properties of N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 312.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-fluoro-2-[(S)-methylsulfinyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 170115852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).