methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate

C23H29NO5S — CID 155021889

IUPACmethyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
SMILESCCC1CCc2cc(C(C)(C)C)ccc2N1S(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C23H29NO5S/c1-6-17-9-7-15-13-16(23(2,3)4)8-11-20(15)24(17)30(27,28)18-10-12-21(25)19(14-18)22(26)29-5/h8,10-14,17,25H,6-7,9H2,1-5H3
InChIKeyLXWYTIJBJFHHOD-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.40
Rot. Bonds4

About methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate

methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate (PubChem CID 155021889) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
PubChem CID155021889
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Namemethyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
SMILESCCC1CCc2cc(C(C)(C)C)ccc2N1S(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C23H29NO5S/c1-6-17-9-7-15-13-16(23(2,3)4)8-11-20(15)24(17)30(27,28)18-10-12-21(25)19(14-18)22(26)29-5/h8,10-14,17,25H,6-7,9H2,1-5H3
InChIKeyLXWYTIJBJFHHOD-UHFFFAOYSA-N
XLogP4.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate with MolForge

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Related Compounds

methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629
methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
CID 138518124
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
4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol
CID 154608822
methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607
1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one
CID 162595348
methyl 5-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]-2-hydroxybenzoate
CID 71882388
[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate
CID 154608852
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
N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122662346

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate (CID 155021889) is methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate is CCC1CCc2cc(C(C)(C)C)ccc2N1S(=O)(=O)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
The InChIKey is LXWYTIJBJFHHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-6-17-9-7-15-13-16(23(2,3)4)8-11-20(15)24(17)30(27,28)18-10-12-21(25)19(14-18)22(26)29-5/h8,10-14,17,25H,6-7,9H2,1-5H3.
What are the key properties of methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate has a molecular weight of 431.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate is sourced from PubChem (CID 155021889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).