3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide

C20H29N3O5S — CID 46071391

IUPAC3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide
SMILESCOc1ccc(/C=C/C2C(S(=O)(=O)NCCCN3CCCC3=O)CON2C)cc1
InChIInChI=1S/C20H29N3O5S/c1-22-18(11-8-16-6-9-17(27-2)10-7-16)19(15-28-22)29(25,26)21-12-4-14-23-13-3-5-20(23)24/h6-11,18-19,21H,3-5,12-15H2,1-2H3/b11-8+
InChIKeyPJPBWWOGQOQWBY-DHZHZOJOSA-N
MW423.54 g/mol
LogP1.25
Rot. Bonds9

About 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide

3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide (PubChem CID 46071391) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide
PubChem CID46071391
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide
SMILESCOc1ccc(/C=C/C2C(S(=O)(=O)NCCCN3CCCC3=O)CON2C)cc1
InChIInChI=1S/C20H29N3O5S/c1-22-18(11-8-16-6-9-17(27-2)10-7-16)19(15-28-22)29(25,26)21-12-4-14-23-13-3-5-20(23)24/h6-11,18-19,21H,3-5,12-15H2,1-2H3/b11-8+
InChIKeyPJPBWWOGQOQWBY-DHZHZOJOSA-N
XLogP1.25
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide (CID 46071391) is 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide is COc1ccc(/C=C/C2C(S(=O)(=O)NCCCN3CCCC3=O)CON2C)cc1.
What is the InChIKey of 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide?
The InChIKey is PJPBWWOGQOQWBY-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-22-18(11-8-16-6-9-17(27-2)10-7-16)19(15-28-22)29(25,26)21-12-4-14-23-13-3-5-20(23)24/h6-11,18-19,21H,3-5,12-15H2,1-2H3/b11-8+.
What are the key properties of 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide?
3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide has a molecular weight of 423.54 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 46071391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).