[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

C20H22N2O5S — CID 29389590

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESC[C@@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O5S/c1-14(19(23)22-11-10-15-6-3-4-7-17(15)13-22)27-20(24)16-8-5-9-18(12-16)21-28(2,25)26/h3-9,12,14,21H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyABZABKJDKZZARL-CQSZACIVSA-N
MW402.47 g/mol
LogP2.19
Rot. Bonds5

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (PubChem CID 29389590) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
PubChem CID29389590
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESC[C@@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O5S/c1-14(19(23)22-11-10-15-6-3-4-7-17(15)13-22)27-20(24)16-8-5-9-18(12-16)21-28(2,25)26/h3-9,12,14,21H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyABZABKJDKZZARL-CQSZACIVSA-N
XLogP2.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657183
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859656
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488792
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
CID 2977810
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16543131
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744313

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (CID 29389590) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is C[C@@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The InChIKey is ABZABKJDKZZARL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14(19(23)22-11-10-15-6-3-4-7-17(15)13-22)27-20(24)16-8-5-9-18(12-16)21-28(2,25)26/h3-9,12,14,21H,10-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 29389590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).