2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide

C18H22N4O5S — CID 68942179

IUPAC2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCC(=O)NC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-12-2-5-14(6-3-12)28(26,27)22-9-8-19-18(25)15(22)10-17(24)21-13-4-7-16(23)20-11-13/h2-3,5-6,8-9,13,15H,4,7,10-11H2,1H3,(H,19,25)(H,20,23)(H,21,24)/t13-,15+/m0/s1
InChIKeyBNXQSFBPRNLVRN-DZGCQCFKSA-N
MW406.46 g/mol
LogP-0.26
Rot. Bonds5

About 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide

2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide (PubChem CID 68942179) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide
PubChem CID68942179
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCC(=O)NC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-12-2-5-14(6-3-12)28(26,27)22-9-8-19-18(25)15(22)10-17(24)21-13-4-7-16(23)20-11-13/h2-3,5-6,8-9,13,15H,4,7,10-11H2,1H3,(H,19,25)(H,20,23)(H,21,24)/t13-,15+/m0/s1
InChIKeyBNXQSFBPRNLVRN-DZGCQCFKSA-N
XLogP-0.26
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide (CID 68942179) is 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCC(=O)NC2)cc1.
What is the InChIKey of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide?
The InChIKey is BNXQSFBPRNLVRN-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12-2-5-14(6-3-12)28(26,27)22-9-8-19-18(25)15(22)10-17(24)21-13-4-7-16(23)20-11-13/h2-3,5-6,8-9,13,15H,4,7,10-11H2,1H3,(H,19,25)(H,20,23)(H,21,24)/t13-,15+/m0/s1.
What are the key properties of 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide?
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide has a molecular weight of 406.46 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide is sourced from PubChem (CID 68942179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).