[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate

C19H18Cl2N2O5S — CID 35963918

IUPAC[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18Cl2N2O5S/c1-11(18(24)23-7-6-12-4-2-3-5-13(12)10-23)28-19(25)14-8-17(29(22,26)27)16(21)9-15(14)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,22,26,27)/t11-/m0/s1
InChIKeyUNVZKSLNUFQNEL-NSHDSACASA-N
MW457.34 g/mol
LogP2.77
Rot. Bonds4

About [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate (PubChem CID 35963918) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate
PubChem CID35963918
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18Cl2N2O5S/c1-11(18(24)23-7-6-12-4-2-3-5-13(12)10-23)28-19(25)14-8-17(29(22,26)27)16(21)9-15(14)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,22,26,27)/t11-/m0/s1
InChIKeyUNVZKSLNUFQNEL-NSHDSACASA-N
XLogP2.77
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate 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

[(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] 5-chloro-2-hydroxybenzoate
CID 7787541
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664057
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 46797050
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 16537968
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46527957
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate
CID 8762036

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate (CID 35963918) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate is C[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is UNVZKSLNUFQNEL-NSHDSACASA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c1-11(18(24)23-7-6-12-4-2-3-5-13(12)10-23)28-19(25)14-8-17(29(22,26)27)16(21)9-15(14)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,22,26,27)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate?
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 457.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 35963918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).