3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one

C21H21ClN2O4S — CID 58452681

IUPAC3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one
SMILESO=C1CCCN1C/C=C(\c1ccc(S(=O)(=O)C2CC2)cc1)c1ccc(Cl)c(=O)[nH]1
InChIInChI=1S/C21H21ClN2O4S/c22-18-9-10-19(23-21(18)26)17(11-13-24-12-1-2-20(24)25)14-3-5-15(6-4-14)29(27,28)16-7-8-16/h3-6,9-11,16H,1-2,7-8,12-13H2,(H,23,26)/b17-11+
InChIKeyPEYXVIYJDRPADR-GZTJUZNOSA-N
MW432.93 g/mol
LogP3.02
Rot. Bonds6

About 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one

3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one (PubChem CID 58452681) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one
PubChem CID58452681
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one
SMILESO=C1CCCN1C/C=C(\c1ccc(S(=O)(=O)C2CC2)cc1)c1ccc(Cl)c(=O)[nH]1
InChIInChI=1S/C21H21ClN2O4S/c22-18-9-10-19(23-21(18)26)17(11-13-24-12-1-2-20(24)25)14-3-5-15(6-4-14)29(27,28)16-7-8-16/h3-6,9-11,16H,1-2,7-8,12-13H2,(H,23,26)/b17-11+
InChIKeyPEYXVIYJDRPADR-GZTJUZNOSA-N
XLogP3.02
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one (CID 58452681) is 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one is O=C1CCCN1C/C=C(\c1ccc(S(=O)(=O)C2CC2)cc1)c1ccc(Cl)c(=O)[nH]1.
What is the InChIKey of 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one?
The InChIKey is PEYXVIYJDRPADR-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c22-18-9-10-19(23-21(18)26)17(11-13-24-12-1-2-20(24)25)14-3-5-15(6-4-14)29(27,28)16-7-8-16/h3-6,9-11,16H,1-2,7-8,12-13H2,(H,23,26)/b17-11+.
What are the key properties of 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one?
3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one has a molecular weight of 432.93 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).