methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C24H28INO6S — CID 155021883

IUPACmethyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)c3cc(I)ccc32)ccc1OCC1CCOCC1
InChIInChI=1S/C24H28INO6S/c1-16-7-10-26(22-5-3-18(25)13-20(16)22)33(28,29)19-4-6-23(21(14-19)24(27)30-2)32-15-17-8-11-31-12-9-17/h3-6,13-14,16-17H,7-12,15H2,1-2H3
InChIKeyAGGBVEYYSUEYSV-UHFFFAOYSA-N
MW585.46 g/mol
LogP4.59
Rot. Bonds6

About methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 155021883) has the molecular formula C24H28INO6S and a molecular weight of 585.46 g/mol. Its IUPAC name is methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
PubChem CID155021883
Molecular FormulaC24H28INO6S
Molecular Weight585.46 g/mol
Exact Mass585.07
IUPAC Namemethyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(C)c3cc(I)ccc32)ccc1OCC1CCOCC1
InChIInChI=1S/C24H28INO6S/c1-16-7-10-26(22-5-3-18(25)13-20(16)22)33(28,29)19-4-6-23(21(14-19)24(27)30-2)32-15-17-8-11-31-12-9-17/h3-6,13-14,16-17H,7-12,15H2,1-2H3
InChIKeyAGGBVEYYSUEYSV-UHFFFAOYSA-N
XLogP4.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607
methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518392
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
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-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 135308317
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-[[(2R)-2,6-diethyl-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021940
5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011470

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 155021883) is methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is COC(=O)c1cc(S(=O)(=O)N2CCC(C)c3cc(I)ccc32)ccc1OCC1CCOCC1.
What is the InChIKey of methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The InChIKey is AGGBVEYYSUEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28INO6S/c1-16-7-10-26(22-5-3-18(25)13-20(16)22)33(28,29)19-4-6-23(21(14-19)24(27)30-2)32-15-17-8-11-31-12-9-17/h3-6,13-14,16-17H,7-12,15H2,1-2H3.
What are the key properties of methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 585.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 155021883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).