methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate

C20H22N2O4S — CID 121153702

IUPACmethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H22N2O4S/c1-26-20(23)16-6-8-19(9-7-16)27(24,25)22-13-18(14-22)21-11-10-15-4-2-3-5-17(15)12-21/h2-9,18H,10-14H2,1H3
InChIKeyPAUOIEWCFHKYOV-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.90
Rot. Bonds4

About methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate

methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate (PubChem CID 121153702) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
PubChem CID121153702
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H22N2O4S/c1-26-20(23)16-6-8-19(9-7-16)27(24,25)22-13-18(14-22)21-11-10-15-4-2-3-5-17(15)12-21/h2-9,18H,10-14H2,1H3
InChIKeyPAUOIEWCFHKYOV-UHFFFAOYSA-N
XLogP1.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153674
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
2-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153679
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153642
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153688
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 121178868
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate (CID 121153702) is methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CC(N3CCc4ccccc4C3)C2)cc1.
What is the InChIKey of methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate?
The InChIKey is PAUOIEWCFHKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-26-20(23)16-6-8-19(9-7-16)27(24,25)22-13-18(14-22)21-11-10-15-4-2-3-5-17(15)12-21/h2-9,18H,10-14H2,1H3.
What are the key properties of methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate?
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate has a molecular weight of 386.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 121153702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).