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

C17H17NO4S — CID 863774

IUPACmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO4S/c1-22-17(19)14-6-8-16(9-7-14)23(20,21)18-11-10-13-4-2-3-5-15(13)12-18/h2-9H,10-12H2,1H3
InChIKeyZTMJPSHDTZXERB-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.22
Rot. Bonds3

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

methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 863774) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID863774
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO4S/c1-22-17(19)14-6-8-16(9-7-14)23(20,21)18-11-10-13-4-2-3-5-15(13)12-18/h2-9H,10-12H2,1H3
InChIKeyZTMJPSHDTZXERB-UHFFFAOYSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 863774) is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is ZTMJPSHDTZXERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-17(19)14-6-8-16(9-7-14)23(20,21)18-11-10-13-4-2-3-5-15(13)12-18/h2-9H,10-12H2,1H3.
What are the key properties of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 331.39 g/mol, XLogP of 2.22, 3 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-ylsulfonyl)benzoate is sourced from PubChem (CID 863774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).