2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid

C23H18ClNO5S — CID 71454432

IUPAC2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClNO5S/c24-19-9-5-15(6-10-19)16-7-11-20(12-8-16)31(29,30)25-14-18-4-2-1-3-17(18)13-21(25)22(26)23(27)28/h1-12,21H,13-14H2,(H,27,28)/t21-/m0/s1
InChIKeyZOJMJLMSZDGBHC-NRFANRHFSA-N
MW455.92 g/mol
LogP3.78
Rot. Bonds5

About 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid

2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid (PubChem CID 71454432) has the molecular formula C23H18ClNO5S and a molecular weight of 455.92 g/mol. Its IUPAC name is 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid
PubChem CID71454432
Molecular FormulaC23H18ClNO5S
Molecular Weight455.92 g/mol
Exact Mass455.06
IUPAC Name2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClNO5S/c24-19-9-5-15(6-10-19)16-7-11-20(12-8-16)31(29,30)25-14-18-4-2-1-3-17(18)13-21(25)22(26)23(27)28/h1-12,21H,13-14H2,(H,27,28)/t21-/m0/s1
InChIKeyZOJMJLMSZDGBHC-NRFANRHFSA-N
XLogP3.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid (CID 71454432) is 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid is O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid?
The InChIKey is ZOJMJLMSZDGBHC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18ClNO5S/c24-19-9-5-15(6-10-19)16-7-11-20(12-8-16)31(29,30)25-14-18-4-2-1-3-17(18)13-21(25)22(26)23(27)28/h1-12,21H,13-14H2,(H,27,28)/t21-/m0/s1.
What are the key properties of 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid?
2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid has a molecular weight of 455.92 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 71454432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).