[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium

C14H20N3O4S+ — CID 6937604

IUPAC[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCCN1C(=O)C[C@H]([NH2+]CCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C14H19N3O4S/c1-2-17-13(18)9-12(14(17)19)16-8-7-10-3-5-11(6-4-10)22(15,20)21/h3-6,12,16H,2,7-9H2,1H3,(H2,15,20,21)/p+1/t12-/m0/s1
InChIKeyGOXSDQXIIFLUBY-LBPRGKRZSA-O
MW326.40 g/mol
LogP-1.41
Rot. Bonds6

About [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium

[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium (PubChem CID 6937604) has the molecular formula C14H20N3O4S+ and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium
PubChem CID6937604
Molecular FormulaC14H20N3O4S+
Molecular Weight326.40 g/mol
Exact Mass326.12
IUPAC Name[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium
SMILESCCN1C(=O)C[C@H]([NH2+]CCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C14H19N3O4S/c1-2-17-13(18)9-12(14(17)19)16-8-7-10-3-5-11(6-4-10)22(15,20)21/h3-6,12,16H,2,7-9H2,1H3,(H2,15,20,21)/p+1/t12-/m0/s1
InChIKeyGOXSDQXIIFLUBY-LBPRGKRZSA-O
XLogP-1.41
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968722
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968725
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6960635
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
4-[[[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 742569
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
4-[2-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 7318799
4-nonylbenzenesulfonamide
CID 19845394
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]azanium
CID 7058200
1-ethyl-3-[2-(4-methoxyphenyl)ethylamino]pyrrolidine-2,5-dione
CID 43636432

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
The IUPAC name of [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium (CID 6937604) is [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium.
What is the SMILES notation for [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
The canonical SMILES for [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium is CCN1C(=O)C[C@H]([NH2+]CCc2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
The InChIKey is GOXSDQXIIFLUBY-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H19N3O4S/c1-2-17-13(18)9-12(14(17)19)16-8-7-10-3-5-11(6-4-10)22(15,20)21/h3-6,12,16H,2,7-9H2,1H3,(H2,15,20,21)/p+1/t12-/m0/s1.
What are the key properties of [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium?
[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium has a molecular weight of 326.40 g/mol, XLogP of -1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium is sourced from PubChem (CID 6937604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).