(3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one

C21H19Cl2N3O4S — CID 11670185

IUPAC(3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H19Cl2N3O4S/c22-16-8-7-15(12-17(16)23)31(29,30)26-11-9-24-21(28)19(26)13-20(27)25-10-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-9,11-12,19H,3,5,10,13H2,(H,24,28)/t19-/m1/s1
InChIKeyZNPQJSJSTDQZIZ-LJQANCHMSA-N
MW480.37 g/mol
LogP3.32
Rot. Bonds4

About (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one

(3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one (PubChem CID 11670185) has the molecular formula C21H19Cl2N3O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one
PubChem CID11670185
Molecular FormulaC21H19Cl2N3O4S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Name(3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H19Cl2N3O4S/c22-16-8-7-15(12-17(16)23)31(29,30)26-11-9-24-21(28)19(26)13-20(27)25-10-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-9,11-12,19H,3,5,10,13H2,(H,24,28)/t19-/m1/s1
InChIKeyZNPQJSJSTDQZIZ-LJQANCHMSA-N
XLogP3.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one (CID 11670185) is (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one is O=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is ZNPQJSJSTDQZIZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S/c22-16-8-7-15(12-17(16)23)31(29,30)26-11-9-24-21(28)19(26)13-20(27)25-10-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-9,11-12,19H,3,5,10,13H2,(H,24,28)/t19-/m1/s1.
What are the key properties of (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 480.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3,4-dichlorophenyl)sulfonyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11670185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).