2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide

C30H34N2O5S — CID 164616685

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)cc1
InChIInChI=1S/C30H34N2O5S/c1-2-38(34,35)28-13-7-23(8-14-28)18-30(33)31-25-10-5-22(6-11-25)15-17-32-16-3-4-24-9-12-26(19-29(24)32)37-27-20-36-21-27/h5-14,19,27H,2-4,15-18,20-21H2,1H3,(H,31,33)
InChIKeyZPAANYWVIJMMNO-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.43
Rot. Bonds10

About 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (PubChem CID 164616685) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
PubChem CID164616685
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)cc1
InChIInChI=1S/C30H34N2O5S/c1-2-38(34,35)28-13-7-23(8-14-28)18-30(33)31-25-10-5-22(6-11-25)15-17-32-16-3-4-24-9-12-26(19-29(24)32)37-27-20-36-21-27/h5-14,19,27H,2-4,15-18,20-21H2,1H3,(H,31,33)
InChIKeyZPAANYWVIJMMNO-UHFFFAOYSA-N
XLogP4.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (CID 164616685) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is ZPAANYWVIJMMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-2-38(34,35)28-13-7-23(8-14-28)18-30(33)31-25-10-5-22(6-11-25)15-17-32-16-3-4-24-9-12-26(19-29(24)32)37-27-20-36-21-27/h5-14,19,27H,2-4,15-18,20-21H2,1H3,(H,31,33).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 534.68 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 164616685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).