N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C12H21N3O5S2 — CID 118426499

IUPACN-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCS(=O)(=O)NCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H21N3O5S2/c1-3-22(19,20)14-6-5-13-10(16)4-7-15-11(17)8-9(21-2)12(15)18/h9,14H,3-8H2,1-2H3,(H,13,16)
InChIKeyFLQOFMAVYFUMDM-UHFFFAOYSA-N
MW351.45 g/mol
LogP-1.08
Rot. Bonds9

About N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 118426499) has the molecular formula C12H21N3O5S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID118426499
Molecular FormulaC12H21N3O5S2
Molecular Weight351.45 g/mol
Exact Mass351.09
IUPAC NameN-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCS(=O)(=O)NCCNC(=O)CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H21N3O5S2/c1-3-22(19,20)14-6-5-13-10(16)4-7-15-11(17)8-9(21-2)12(15)18/h9,14H,3-8H2,1-2H3,(H,13,16)
InChIKeyFLQOFMAVYFUMDM-UHFFFAOYSA-N
XLogP-1.08
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 118426499) is N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is CCS(=O)(=O)NCCNC(=O)CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is FLQOFMAVYFUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S2/c1-3-22(19,20)14-6-5-13-10(16)4-7-15-11(17)8-9(21-2)12(15)18/h9,14H,3-8H2,1-2H3,(H,13,16).
What are the key properties of N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 351.45 g/mol, XLogP of -1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylsulfonylamino)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 118426499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).