1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone

C28H37NO6S — CID 160835960

IUPAC1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESCCC1CCc2cc(C(C)(C)O)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1
InChIInChI=1S/C28H37NO6S/c1-5-23-8-6-21-16-22(28(3,4)31)7-10-26(21)29(23)36(32,33)24-9-11-27(25(17-24)19(2)30)35-18-20-12-14-34-15-13-20/h7,9-11,16-17,20,23,31H,5-6,8,12-15,18H2,1-4H3
InChIKeyRUGZSWAFNIJNMO-UHFFFAOYSA-N
MW515.67 g/mol
LogP4.84
Rot. Bonds8

About 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone

1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone (PubChem CID 160835960) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
PubChem CID160835960
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESCCC1CCc2cc(C(C)(C)O)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1
InChIInChI=1S/C28H37NO6S/c1-5-23-8-6-21-16-22(28(3,4)31)7-10-26(21)29(23)36(32,33)24-9-11-27(25(17-24)19(2)30)35-18-20-12-14-34-15-13-20/h7,9-11,16-17,20,23,31H,5-6,8,12-15,18H2,1-4H3
InChIKeyRUGZSWAFNIJNMO-UHFFFAOYSA-N
XLogP4.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone (CID 160835960) is 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone is CCC1CCc2cc(C(C)(C)O)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.
What is the InChIKey of 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The InChIKey is RUGZSWAFNIJNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-5-23-8-6-21-16-22(28(3,4)31)7-10-26(21)29(23)36(32,33)24-9-11-27(25(17-24)19(2)30)35-18-20-12-14-34-15-13-20/h7,9-11,16-17,20,23,31H,5-6,8,12-15,18H2,1-4H3.
What are the key properties of 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone?
1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone has a molecular weight of 515.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 160835960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).