methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C24H29NO6S — CID 142549241

IUPACmethyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)ccc1OCC1CCOCC1
InChIInChI=1S/C24H29NO6S/c1-17-7-8-19-5-3-4-6-22(19)25(17)32(27,28)20-9-10-23(21(15-20)24(26)29-2)31-16-18-11-13-30-14-12-18/h3-6,9-10,15,17-18H,7-8,11-14,16H2,1-2H3/t17-/m0/s1
InChIKeyQCGXEYWPPFEACP-KRWDZBQOSA-N
MW459.56 g/mol
LogP3.81
Rot. Bonds6

About methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 142549241) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
PubChem CID142549241
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Namemethyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)ccc1OCC1CCOCC1
InChIInChI=1S/C24H29NO6S/c1-17-7-8-19-5-3-4-6-22(19)25(17)32(27,28)20-9-10-23(21(15-20)24(26)29-2)31-16-18-11-13-30-14-12-18/h3-6,9-10,15,17-18H,7-8,11-14,16H2,1-2H3/t17-/m0/s1
InChIKeyQCGXEYWPPFEACP-KRWDZBQOSA-N
XLogP3.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629
5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011470
methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 146650871
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021883
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 142549241) is methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is COC(=O)c1cc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)ccc1OCC1CCOCC1.
What is the InChIKey of methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The InChIKey is QCGXEYWPPFEACP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-17-7-8-19-5-3-4-6-22(19)25(17)32(27,28)20-9-10-23(21(15-20)24(26)29-2)31-16-18-11-13-30-14-12-18/h3-6,9-10,15,17-18H,7-8,11-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 459.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 142549241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).