(2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide

C10H21N3O3S2 — CID 59904847

IUPAC(2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](S)C[C@H]1C(=O)NCCS(=O)(=O)N(C)C
InChIInChI=1S/C10H21N3O3S2/c1-12(2)18(15,16)5-4-11-10(14)9-6-8(17)7-13(9)3/h8-9,17H,4-7H2,1-3H3,(H,11,14)/t8-,9-/m0/s1
InChIKeyXDDGJTSGDLEFCF-IUCAKERBSA-N
MW295.43 g/mol
LogP-1.00
Rot. Bonds5

About (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide

(2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide (PubChem CID 59904847) has the molecular formula C10H21N3O3S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide
PubChem CID59904847
Molecular FormulaC10H21N3O3S2
Molecular Weight295.43 g/mol
Exact Mass295.10
IUPAC Name(2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](S)C[C@H]1C(=O)NCCS(=O)(=O)N(C)C
InChIInChI=1S/C10H21N3O3S2/c1-12(2)18(15,16)5-4-11-10(14)9-6-8(17)7-13(9)3/h8-9,17H,4-7H2,1-3H3,(H,11,14)/t8-,9-/m0/s1
InChIKeyXDDGJTSGDLEFCF-IUCAKERBSA-N
XLogP-1.00
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide (CID 59904847) is (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide is CN1C[C@@H](S)C[C@H]1C(=O)NCCS(=O)(=O)N(C)C.
What is the InChIKey of (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is XDDGJTSGDLEFCF-IUCAKERBSA-N. The full InChI is InChI=1S/C10H21N3O3S2/c1-12(2)18(15,16)5-4-11-10(14)9-6-8(17)7-13(9)3/h8-9,17H,4-7H2,1-3H3,(H,11,14)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 295.43 g/mol, XLogP of -1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(dimethylsulfamoyl)ethyl]-1-methyl-4-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59904847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).