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

C23H21NO7S — CID 24621773

IUPACmethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H21NO7S/c1-29-23(26)20-11-13-30-21(20)15-31-22(25)17-6-8-19(9-7-17)32(27,28)24-12-10-16-4-2-3-5-18(16)14-24/h2-9,11,13H,10,12,14-15H2,1H3
InChIKeyIWRTWWHAAYIWFZ-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.17
Rot. Bonds6

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

methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate (PubChem CID 24621773) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
PubChem CID24621773
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Namemethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H21NO7S/c1-29-23(26)20-11-13-30-21(20)15-31-22(25)17-6-8-19(9-7-17)32(27,28)24-12-10-16-4-2-3-5-18(16)14-24/h2-9,11,13H,10,12,14-15H2,1H3
InChIKeyIWRTWWHAAYIWFZ-UHFFFAOYSA-N
XLogP3.17
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 24518652
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 2458744
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 6363547
[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
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
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-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 28553682
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 16500941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate (CID 24621773) is methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate is COC(=O)c1ccoc1COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate?
The InChIKey is IWRTWWHAAYIWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S/c1-29-23(26)20-11-13-30-21(20)15-31-22(25)17-6-8-19(9-7-17)32(27,28)24-12-10-16-4-2-3-5-18(16)14-24/h2-9,11,13H,10,12,14-15H2,1H3.
What are the key properties of methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate?
methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate is sourced from PubChem (CID 24621773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).