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

C18H22Cl2N4O4S — CID 57398239

IUPAC(3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
SMILESCN(C)[C@H]1CCN(C(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C18H22Cl2N4O4S/c1-22(2)12-6-8-23(11-12)16(25)10-14-18(26)21-7-9-24(14)29(27,28)15-5-3-4-13(19)17(15)20/h3-5,7,9,12,14H,6,8,10-11H2,1-2H3,(H,21,26)/t12-,14+/m0/s1
InChIKeyICXUHFPOXPFVJB-GXTWGEPZSA-N
MW461.37 g/mol
LogP1.51
Rot. Bonds5

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

(3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one (PubChem CID 57398239) has the molecular formula C18H22Cl2N4O4S and a molecular weight of 461.37 g/mol. Its IUPAC name is (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
PubChem CID57398239
Molecular FormulaC18H22Cl2N4O4S
Molecular Weight461.37 g/mol
Exact Mass460.07
IUPAC Name(3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
SMILESCN(C)[C@H]1CCN(C(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C18H22Cl2N4O4S/c1-22(2)12-6-8-23(11-12)16(25)10-14-18(26)21-7-9-24(14)29(27,28)15-5-3-4-13(19)17(15)20/h3-5,7,9,12,14H,6,8,10-11H2,1-2H3,(H,21,26)/t12-,14+/m0/s1
InChIKeyICXUHFPOXPFVJB-GXTWGEPZSA-N
XLogP1.51
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide
CID 57396447
2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-3,3-dimethylpiperidin-4-yl]acetamide
CID 57398237
2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-3,3-dimethylpiperidin-4-yl]acetamide
CID 57398238
(3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 17751422
1-(2,3-dichlorophenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 4781243
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 127039716
[[2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]-(4-methylpiperazin-1-yl)amino] 3,3,3-trifluoropropanoate
CID 140136728
1-[(3,4-dichlorophenyl)sulfonyl]-N-ethylprolinamide
CID 2975479
1-Cyclopropyl-3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 16391606
N-cyclohexyl-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 17496887
3-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzene-1-sulfonamide
CID 51108059
2,6-dichloro-N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 72106394

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one (CID 57398239) is (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one is CN(C)[C@H]1CCN(C(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)C1.
What is the InChIKey of (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is ICXUHFPOXPFVJB-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H22Cl2N4O4S/c1-22(2)12-6-8-23(11-12)16(25)10-14-18(26)21-7-9-24(14)29(27,28)15-5-3-4-13(19)17(15)20/h3-5,7,9,12,14H,6,8,10-11H2,1-2H3,(H,21,26)/t12-,14+/m0/s1.
What are the key properties of (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 461.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,3-dichlorophenyl)sulfonyl-3-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 57398239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).