methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate

C18H19NO4S — CID 46778180

IUPACmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)16-8-6-14(7-9-16)13-24(21,22)19-11-10-15-4-2-3-5-17(15)12-19/h2-9H,10-13H2,1H3
InChIKeyBCAWKRAWMCGGOI-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.36
Rot. Bonds4

About methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate

methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate (PubChem CID 46778180) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
PubChem CID46778180
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)16-8-6-14(7-9-16)13-24(21,22)19-11-10-15-4-2-3-5-17(15)12-19/h2-9H,10-13H2,1H3
InChIKeyBCAWKRAWMCGGOI-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
CID 92682652
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
CID 43173155
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16809519
methyl 4-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 92676862
methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
CID 24621773

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate?
The IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate (CID 46778180) is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate?
The InChIKey is BCAWKRAWMCGGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-18(20)16-8-6-14(7-9-16)13-24(21,22)19-11-10-15-4-2-3-5-17(15)12-19/h2-9H,10-13H2,1H3.
What are the key properties of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate?
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate has a molecular weight of 345.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate is sourced from PubChem (CID 46778180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).