4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide

C13H17N3O4S — CID 3655776

IUPAC4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide
SMILESCCN1C(=O)CC(NCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C13H17N3O4S/c1-2-16-12(17)7-11(13(16)18)15-8-9-3-5-10(6-4-9)21(14,19)20/h3-6,11,15H,2,7-8H2,1H3,(H2,14,19,20)
InChIKeyJOOJCYJZPSDRTR-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.43
Rot. Bonds5

About 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide

4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide (PubChem CID 3655776) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide
PubChem CID3655776
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide
SMILESCCN1C(=O)CC(NCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C13H17N3O4S/c1-2-16-12(17)7-11(13(16)18)15-8-9-3-5-10(6-4-9)21(14,19)20/h3-6,11,15H,2,7-8H2,1H3,(H2,14,19,20)
InChIKeyJOOJCYJZPSDRTR-UHFFFAOYSA-N
XLogP-0.43
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide (CID 3655776) is 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide is CCN1C(=O)CC(NCc2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide?
The InChIKey is JOOJCYJZPSDRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-16-12(17)7-11(13(16)18)15-8-9-3-5-10(6-4-9)21(14,19)20/h3-6,11,15H,2,7-8H2,1H3,(H2,14,19,20).
What are the key properties of 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide?
4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 3655776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).