methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate

C26H29N3O6S — CID 68681223

IUPACmethyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCCCN2C(=O)CC2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29N3O6S/c1-18-6-12-21(13-7-18)36(33,34)29-16-14-27-25(31)23(29)17-24(30)28-15-4-3-5-22(28)19-8-10-20(11-9-19)26(32)35-2/h6-14,16,22-23H,3-5,15,17H2,1-2H3,(H,27,31)
InChIKeyLSRFXRDBJZKVEM-UHFFFAOYSA-N
MW511.60 g/mol
LogP2.89
Rot. Bonds6

About methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate

methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate (PubChem CID 68681223) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate
PubChem CID68681223
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Namemethyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCCCN2C(=O)CC2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29N3O6S/c1-18-6-12-21(13-7-18)36(33,34)29-16-14-27-25(31)23(29)17-24(30)28-15-4-3-5-22(28)19-8-10-20(11-9-19)26(32)35-2/h6-14,16,22-23H,3-5,15,17H2,1-2H3,(H,27,31)
InChIKeyLSRFXRDBJZKVEM-UHFFFAOYSA-N
XLogP2.89
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate with MolForge

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Related Compounds

(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 68681355
(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11508538
(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 68940797
cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 68680085
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide
CID 68942179
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(1R)-6-(3-piperidin-1-ylprop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 58597307
2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide
CID 68678236
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55961564
N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride
CID 68938847
N-[(1R,4R)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68941901
N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68942333

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate (CID 68681223) is methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate is COC(=O)c1ccc(C2CCCCN2C(=O)CC2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate?
The InChIKey is LSRFXRDBJZKVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-18-6-12-21(13-7-18)36(33,34)29-16-14-27-25(31)23(29)17-24(30)28-15-4-3-5-22(28)19-8-10-20(11-9-19)26(32)35-2/h6-14,16,22-23H,3-5,15,17H2,1-2H3,(H,27,31).
What are the key properties of methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate?
methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate has a molecular weight of 511.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate is sourced from PubChem (CID 68681223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).