phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate

C23H21NO4S — CID 162140089

IUPACphenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)Oc1ccccc1
InChIInChI=1S/C23H21NO4S/c25-23(28-21-8-2-1-3-9-21)16-18-10-12-22(13-11-18)29(26,27)24-15-14-19-6-4-5-7-20(19)17-24/h1-13H,14-17H2
InChIKeyVJADLMYEQHJHQN-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.58
Rot. Bonds5

About phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate

phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate (PubChem CID 162140089) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate.

Molecular Properties

Compound Namephenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate
PubChem CID162140089
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Namephenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)Oc1ccccc1
InChIInChI=1S/C23H21NO4S/c25-23(28-21-8-2-1-3-9-21)16-18-10-12-22(13-11-18)29(26,27)24-15-14-19-6-4-5-7-20(19)17-24/h1-13H,14-17H2
InChIKeyVJADLMYEQHJHQN-UHFFFAOYSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
(4-chlorophenyl) 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7900849
tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
CID 59826012
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55569298
phenyl 2-phenylacetate;zinc
CID 70522084
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate?
The IUPAC name of phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate (CID 162140089) is phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate.
What is the SMILES notation for phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate?
The canonical SMILES for phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate is O=C(Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate?
The InChIKey is VJADLMYEQHJHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c25-23(28-21-8-2-1-3-9-21)16-18-10-12-22(13-11-18)29(26,27)24-15-14-19-6-4-5-7-20(19)17-24/h1-13H,14-17H2.
What are the key properties of phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate?
phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate has a molecular weight of 407.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate is sourced from PubChem (CID 162140089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).