(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C21H21ClN2O2S — CID 55494756

IUPAC(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c22-17-6-10-19(11-7-17)27-15-13-23-20(25)12-5-16-3-8-18(9-4-16)24-14-1-2-21(24)26/h3-12H,1-2,13-15H2,(H,23,25)/b12-5+
InChIKeyXUZYNPXZMBBWQW-LFYBBSHMSA-N
MW400.93 g/mol
LogP4.39
Rot. Bonds7

About (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 55494756) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID55494756
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c22-17-6-10-19(11-7-17)27-15-13-23-20(25)12-5-16-3-8-18(9-4-16)24-14-1-2-21(24)26/h3-12H,1-2,13-15H2,(H,23,25)/b12-5+
InChIKeyXUZYNPXZMBBWQW-LFYBBSHMSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24611069
(E)-N-[2-(4-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26126122
(E)-N-[3-(4-fluorophenyl)sulfanylpropyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26071315
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
(Z)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 94161781
4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002699
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46689489
(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 26709613
(E)-N-[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9259120
(E)-N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24611582

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 55494756) is (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is XUZYNPXZMBBWQW-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c22-17-6-10-19(11-7-17)27-15-13-23-20(25)12-5-16-3-8-18(9-4-16)24-14-1-2-21(24)26/h3-12H,1-2,13-15H2,(H,23,25)/b12-5+.
What are the key properties of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 400.93 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55494756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).