2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide

C27H34N4O4S — CID 68678236

IUPAC2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)C2CC(=O)NCCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H34N4O4S/c1-21-5-11-24(12-6-21)36(34,35)31-18-15-29-27(33)25(31)19-26(32)28-14-13-22-7-9-23(10-8-22)20-30-16-3-2-4-17-30/h5-12,15,18,25H,2-4,13-14,16-17,19-20H2,1H3,(H,28,32)(H,29,33)
InChIKeyINSKXRCXGUXOAX-UHFFFAOYSA-N
MW510.66 g/mol
LogP2.69
Rot. Bonds9

About 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide

2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide (PubChem CID 68678236) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide
PubChem CID68678236
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)C2CC(=O)NCCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H34N4O4S/c1-21-5-11-24(12-6-21)36(34,35)31-18-15-29-27(33)25(31)19-26(32)28-14-13-22-7-9-23(10-8-22)20-30-16-3-2-4-17-30/h5-12,15,18,25H,2-4,13-14,16-17,19-20H2,1H3,(H,28,32)(H,29,33)
InChIKeyINSKXRCXGUXOAX-UHFFFAOYSA-N
XLogP2.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide (CID 68678236) is 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)C2CC(=O)NCCc2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide?
The InChIKey is INSKXRCXGUXOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-21-5-11-24(12-6-21)36(34,35)31-18-15-29-27(33)25(31)19-26(32)28-14-13-22-7-9-23(10-8-22)20-30-16-3-2-4-17-30/h5-12,15,18,25H,2-4,13-14,16-17,19-20H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide?
2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide has a molecular weight of 510.66 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 68678236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).