N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C12H20N2O5S2 — CID 118362321

IUPACN-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCS(=O)(=O)CCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O5S2/c1-3-21(18,19)7-5-13-10(15)4-6-14-11(16)8-9(20-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyRUNCMCUWDFSJNC-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.58
Rot. Bonds8

About N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 118362321) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID118362321
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC NameN-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCS(=O)(=O)CCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O5S2/c1-3-21(18,19)7-5-13-10(15)4-6-14-11(16)8-9(20-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyRUNCMCUWDFSJNC-UHFFFAOYSA-N
XLogP-0.58
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 118362321) is N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is CCS(=O)(=O)CCNC(=O)CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is RUNCMCUWDFSJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-3-21(18,19)7-5-13-10(15)4-6-14-11(16)8-9(20-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15).
What are the key properties of N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 336.44 g/mol, XLogP of -0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 118362321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).