(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide

C23H28N2O4S — CID 78825480

IUPAC(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
SMILESCCOc1ccc(C2CCCN2C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-2-29-21-12-10-20(11-13-21)22-9-6-17-25(22)23(26)14-16-24-30(27,28)18-15-19-7-4-3-5-8-19/h3-5,7-8,10-13,15,18,22,24H,2,6,9,14,16-17H2,1H3/b18-15+
InChIKeyCAYDHCIVHAVUKX-OBGWFSINSA-N
MW428.55 g/mol
LogP3.73
Rot. Bonds9

About (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide

(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide (PubChem CID 78825480) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
PubChem CID78825480
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
SMILESCCOc1ccc(C2CCCN2C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-2-29-21-12-10-20(11-13-21)22-9-6-17-25(22)23(26)14-16-24-30(27,28)18-15-19-7-4-3-5-8-19/h3-5,7-8,10-13,15,18,22,24H,2,6,9,14,16-17H2,1H3/b18-15+
InChIKeyCAYDHCIVHAVUKX-OBGWFSINSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
CID 86952499
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 51257063
N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 78814395
4-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-sulfonamide
CID 146122524
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750844
N-(4-ethoxyphenyl)-2-oxo-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 60551873
N-cyclopropyl-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 47127072
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110898902

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide (CID 78825480) is (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide is CCOc1ccc(C2CCCN2C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
The InChIKey is CAYDHCIVHAVUKX-OBGWFSINSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-2-29-21-12-10-20(11-13-21)22-9-6-17-25(22)23(26)14-16-24-30(27,28)18-15-19-7-4-3-5-8-19/h3-5,7-8,10-13,15,18,22,24H,2,6,9,14,16-17H2,1H3/b18-15+.
What are the key properties of (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide has a molecular weight of 428.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 78825480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).