[4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone

C28H27N3O4S — CID 24731052

IUPAC[4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone
SMILESCOCc1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)c4cnc5ccccc5n4)CC3)cc2)cc1
InChIInChI=1S/C28H27N3O4S/c1-35-19-20-6-8-21(9-7-20)22-10-12-23(13-11-22)36(33,34)24-14-16-31(17-15-24)28(32)27-18-29-25-4-2-3-5-26(25)30-27/h2-13,18,24H,14-17,19H2,1H3
InChIKeyCMLRYNXIFFTGEX-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.52
Rot. Bonds6

About [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone

[4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone (PubChem CID 24731052) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone
PubChem CID24731052
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name[4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone
SMILESCOCc1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)c4cnc5ccccc5n4)CC3)cc2)cc1
InChIInChI=1S/C28H27N3O4S/c1-35-19-20-6-8-21(9-7-20)22-10-12-23(13-11-22)36(33,34)24-14-16-31(17-15-24)28(32)27-18-29-25-4-2-3-5-26(25)30-27/h2-13,18,24H,14-17,19H2,1H3
InChIKeyCMLRYNXIFFTGEX-UHFFFAOYSA-N
XLogP4.52
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone?
The IUPAC name of [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone (CID 24731052) is [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone.
What is the SMILES notation for [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone?
The canonical SMILES for [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone is COCc1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)c4cnc5ccccc5n4)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone?
The InChIKey is CMLRYNXIFFTGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-35-19-20-6-8-21(9-7-20)22-10-12-23(13-11-22)36(33,34)24-14-16-31(17-15-24)28(32)27-18-29-25-4-2-3-5-26(25)30-27/h2-13,18,24H,14-17,19H2,1H3.
What are the key properties of [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone?
[4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone has a molecular weight of 501.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(methoxymethyl)phenyl]phenyl]sulfonylpiperidin-1-yl]-quinoxalin-2-ylmethanone is sourced from PubChem (CID 24731052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).