(3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one

C24H25Cl2N3O4S — CID 11497314

IUPAC(3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C24H25Cl2N3O4S/c25-20-10-9-19(15-21(20)26)34(32,33)29-13-11-27-24(31)22(29)16-23(30)28-12-5-4-8-18(28)14-17-6-2-1-3-7-17/h1-3,6-7,9-11,13,15,18,22H,4-5,8,12,14,16H2,(H,27,31)/t18-,22+/m0/s1
InChIKeyOGOYPNDAIIINML-PGRDOPGGSA-N
MW522.45 g/mol
LogP3.97
Rot. Bonds6

About (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 11497314) has the molecular formula C24H25Cl2N3O4S and a molecular weight of 522.45 g/mol. Its IUPAC name is (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID11497314
Molecular FormulaC24H25Cl2N3O4S
Molecular Weight522.45 g/mol
Exact Mass521.09
IUPAC Name(3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C24H25Cl2N3O4S/c25-20-10-9-19(15-21(20)26)34(32,33)29-13-11-27-24(31)22(29)16-23(30)28-12-5-4-8-18(28)14-17-6-2-1-3-7-17/h1-3,6-7,9-11,13,15,18,22H,4-5,8,12,14,16H2,(H,27,31)/t18-,22+/m0/s1
InChIKeyOGOYPNDAIIINML-PGRDOPGGSA-N
XLogP3.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 11497314) is (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one is O=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCC[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is OGOYPNDAIIINML-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4S/c25-20-10-9-19(15-21(20)26)34(32,33)29-13-11-27-24(31)22(29)16-23(30)28-12-5-4-8-18(28)14-17-6-2-1-3-7-17/h1-3,6-7,9-11,13,15,18,22H,4-5,8,12,14,16H2,(H,27,31)/t18-,22+/m0/s1.
What are the key properties of (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
(3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 522.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11497314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).