2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide

C22H31ClN4O4S — CID 57391173

IUPAC2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C)CC2(C)C)c(C)cc1Cl
InChIInChI=1S/C22H31ClN4O4S/c1-14-11-18(15(2)10-16(14)23)32(30,31)27-9-7-24-21(29)17(27)12-20(28)25-19-6-8-26(5)13-22(19,3)4/h7,9-11,17,19H,6,8,12-13H2,1-5H3,(H,24,29)(H,25,28)/t17-,19+/m1/s1
InChIKeyTVGQBSPGDDYQQI-MJGOQNOKSA-N
MW483.03 g/mol
LogP2.15
Rot. Bonds5

About 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide

2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide (PubChem CID 57391173) has the molecular formula C22H31ClN4O4S and a molecular weight of 483.03 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide
PubChem CID57391173
Molecular FormulaC22H31ClN4O4S
Molecular Weight483.03 g/mol
Exact Mass482.18
IUPAC Name2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C)CC2(C)C)c(C)cc1Cl
InChIInChI=1S/C22H31ClN4O4S/c1-14-11-18(15(2)10-16(14)23)32(30,31)27-9-7-24-21(29)17(27)12-20(28)25-19-6-8-26(5)13-22(19,3)4/h7,9-11,17,19H,6,8,12-13H2,1-5H3,(H,24,29)(H,25,28)/t17-,19+/m1/s1
InChIKeyTVGQBSPGDDYQQI-MJGOQNOKSA-N
XLogP2.15
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-3,3-dimethylpiperidin-4-yl]acetamide
CID 57401664
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 17751347
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 57394686
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 57394687
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 57394688
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 57399382
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 57399886
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[4-(dimethylamino)azocan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one
CID 57394689
(3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 57399887
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
CID 68938834
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
CID 68941872

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide (CID 57391173) is 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C)CC2(C)C)c(C)cc1Cl.
What is the InChIKey of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide?
The InChIKey is TVGQBSPGDDYQQI-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H31ClN4O4S/c1-14-11-18(15(2)10-16(14)23)32(30,31)27-9-7-24-21(29)17(27)12-20(28)25-19-6-8-26(5)13-22(19,3)4/h7,9-11,17,19H,6,8,12-13H2,1-5H3,(H,24,29)(H,25,28)/t17-,19+/m1/s1.
What are the key properties of 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide?
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide has a molecular weight of 483.03 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-1,3,3-trimethylpiperidin-4-yl]acetamide is sourced from PubChem (CID 57391173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).