methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate

C25H23NO6S — CID 71905371

IUPACmethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C25H23NO6S/c1-31-24(27)20-8-6-18(7-9-20)17-32-25(28)21-10-12-23(13-11-21)33(29,30)26-15-14-19-4-2-3-5-22(19)16-26/h2-13H,14-17H2,1H3
InChIKeyVUCCNKDPMHXFHJ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.58
Rot. Bonds6

About methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate

methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate (PubChem CID 71905371) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
PubChem CID71905371
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Namemethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C25H23NO6S/c1-31-24(27)20-8-6-18(7-9-20)17-32-25(28)21-10-12-23(13-11-21)33(29,30)26-15-14-19-4-2-3-5-22(19)16-26/h2-13H,14-17H2,1H3
InChIKeyVUCCNKDPMHXFHJ-UHFFFAOYSA-N
XLogP3.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
CID 24621773
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 24518652
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2715754
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 71905375
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42980210
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate (CID 71905371) is methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate?
The InChIKey is VUCCNKDPMHXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-31-24(27)20-8-6-18(7-9-20)17-32-25(28)21-10-12-23(13-11-21)33(29,30)26-15-14-19-4-2-3-5-22(19)16-26/h2-13H,14-17H2,1H3.
What are the key properties of methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate?
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate has a molecular weight of 465.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate is sourced from PubChem (CID 71905371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).