[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C19H20N2O5S — CID 8664295

IUPAC[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O5S/c1-20-18(22)13-26-19(23)15-7-4-8-17(11-15)27(24,25)21-10-9-14-5-2-3-6-16(14)12-21/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyQBSNKCAYVZOEQW-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.34
Rot. Bonds5

About [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 8664295) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID8664295
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O5S/c1-20-18(22)13-26-19(23)15-7-4-8-17(11-15)27(24,25)21-10-9-14-5-2-3-6-16(14)12-21/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyQBSNKCAYVZOEQW-UHFFFAOYSA-N
XLogP1.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553399
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7042915
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553434
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801023
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4244240
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2358543
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 8664295) is [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is QBSNKCAYVZOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-20-18(22)13-26-19(23)15-7-4-8-17(11-15)27(24,25)21-10-9-14-5-2-3-6-16(14)12-21/h2-8,11H,9-10,12-13H2,1H3,(H,20,22).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 388.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 8664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).