(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one

C21H21NO5S — CID 59445853

IUPAC(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one
SMILESCOc1ccc(S(=O)(=O)N2C=C[C@H](c3ccccc3)[C@H](CC(C)=O)C2=O)cc1
InChIInChI=1S/C21H21NO5S/c1-15(23)14-20-19(16-6-4-3-5-7-16)12-13-22(21(20)24)28(25,26)18-10-8-17(27-2)9-11-18/h3-13,19-20H,14H2,1-2H3/t19-,20+/m1/s1
InChIKeyULEQMQBAFSVTLG-UXHICEINSA-N
MW399.47 g/mol
LogP3.12
Rot. Bonds6

About (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one

(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one (PubChem CID 59445853) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one
PubChem CID59445853
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one
SMILESCOc1ccc(S(=O)(=O)N2C=C[C@H](c3ccccc3)[C@H](CC(C)=O)C2=O)cc1
InChIInChI=1S/C21H21NO5S/c1-15(23)14-20-19(16-6-4-3-5-7-16)12-13-22(21(20)24)28(25,26)18-10-8-17(27-2)9-11-18/h3-13,19-20H,14H2,1-2H3/t19-,20+/m1/s1
InChIKeyULEQMQBAFSVTLG-UXHICEINSA-N
XLogP3.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one?
The IUPAC name of (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one (CID 59445853) is (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one?
The canonical SMILES for (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one is COc1ccc(S(=O)(=O)N2C=C[C@H](c3ccccc3)[C@H](CC(C)=O)C2=O)cc1.
What is the InChIKey of (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one?
The InChIKey is ULEQMQBAFSVTLG-UXHICEINSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-15(23)14-20-19(16-6-4-3-5-7-16)12-13-22(21(20)24)28(25,26)18-10-8-17(27-2)9-11-18/h3-13,19-20H,14H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one?
(3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one has a molecular weight of 399.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxyphenyl)sulfonyl-3-(2-oxopropyl)-4-phenyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 59445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).