benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H16ClNO5S — CID 126597437

IUPACbenzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCS(=O)(=O)c1ccc(Cl)c2c1CCN(C(=O)OC(=O)c1ccccc1)C2
InChIInChI=1S/C18H16ClNO5S/c1-26(23,24)16-8-7-15(19)14-11-20(10-9-13(14)16)18(22)25-17(21)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3
InChIKeyYKTKVBQLZNRWKO-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.08
Rot. Bonds2

About benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126597437) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID126597437
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Namebenzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCS(=O)(=O)c1ccc(Cl)c2c1CCN(C(=O)OC(=O)c1ccccc1)C2
InChIInChI=1S/C18H16ClNO5S/c1-26(23,24)16-8-7-15(19)14-11-20(10-9-13(14)16)18(22)25-17(21)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3
InChIKeyYKTKVBQLZNRWKO-UHFFFAOYSA-N
XLogP3.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone
CID 136531828
7-chloro-11-ethoxycarbonyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylic acid
CID 15096033
[benzoyloxy(phenyl)methylidene]-methylsulfonyloxidanium
CID 138976730
dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate
CID 22889196
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
[(2-methylsulfonylphenyl)sulfonylamino] 3-oxopiperazine-1-carboxylate
CID 53241056
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129187791

Frequently Asked Questions

What is the IUPAC name of benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126597437) is benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CS(=O)(=O)c1ccc(Cl)c2c1CCN(C(=O)OC(=O)c1ccccc1)C2.
What is the InChIKey of benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YKTKVBQLZNRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-26(23,24)16-8-7-15(19)14-11-20(10-9-13(14)16)18(22)25-17(21)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3.
What are the key properties of benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 393.85 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 8-chloro-5-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126597437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).