[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate

C24H29NO5S — CID 154608852

IUPAC[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate
SMILESCCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(C2CO2)c(COC(C)=O)c1
InChIInChI=1S/C24H29NO5S/c1-4-17-6-11-23-18(12-17)7-8-20(5-2)25(23)31(27,28)21-9-10-22(24-15-30-24)19(13-21)14-29-16(3)26/h6,9-13,20,24H,4-5,7-8,14-15H2,1-3H3
InChIKeyKEEMRBAGQRADRE-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.30
Rot. Bonds7

About [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate

[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate (PubChem CID 154608852) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate
PubChem CID154608852
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate
SMILESCCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(C2CO2)c(COC(C)=O)c1
InChIInChI=1S/C24H29NO5S/c1-4-17-6-11-23-18(12-17)7-8-20(5-2)25(23)31(27,28)21-9-10-22(24-15-30-24)19(13-21)14-29-16(3)26/h6,9-13,20,24H,4-5,7-8,14-15H2,1-3H3
InChIKeyKEEMRBAGQRADRE-UHFFFAOYSA-N
XLogP4.30
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate with MolForge

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Related Compounds

4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol
CID 154608822
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
CID 155021889
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 157462031
2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 175141793
2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
CID 138518234
(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
CID 154608843
[5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol
CID 146650248
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
1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
CID 161422230

Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate?
The IUPAC name of [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate (CID 154608852) is [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate?
The canonical SMILES for [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate is CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(C2CO2)c(COC(C)=O)c1.
What is the InChIKey of [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate?
The InChIKey is KEEMRBAGQRADRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-4-17-6-11-23-18(12-17)7-8-20(5-2)25(23)31(27,28)21-9-10-22(24-15-30-24)19(13-21)14-29-16(3)26/h6,9-13,20,24H,4-5,7-8,14-15H2,1-3H3.
What are the key properties of [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate?
[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate has a molecular weight of 443.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 154608852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).