4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide

C20H23N3O4S — CID 2882239

IUPAC4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H23N3O4S/c21-28(26,27)17-8-6-16(7-9-17)10-12-22-18-14-19(24)23(20(18)25)13-11-15-4-2-1-3-5-15/h1-9,18,22H,10-14H2,(H2,21,26,27)
InChIKeyXWPQYCUHAIUILP-UHFFFAOYSA-N
MW401.49 g/mol
LogP0.84
Rot. Bonds8

About 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 2882239) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID2882239
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H23N3O4S/c21-28(26,27)17-8-6-16(7-9-17)10-12-22-18-14-19(24)23(20(18)25)13-11-15-4-2-1-3-5-15/h1-9,18,22H,10-14H2,(H2,21,26,27)
InChIKeyXWPQYCUHAIUILP-UHFFFAOYSA-N
XLogP0.84
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.84
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-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (CID 2882239) is 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is XWPQYCUHAIUILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c21-28(26,27)17-8-6-16(7-9-17)10-12-22-18-14-19(24)23(20(18)25)13-11-15-4-2-1-3-5-15/h1-9,18,22H,10-14H2,(H2,21,26,27).
What are the key properties of 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2882239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).