(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H18ClNO4S — CID 10788631

IUPAC(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)29(27,28)24-14-18-4-2-1-3-17(18)13-21(24)22(25)26/h1-12,21H,13-14H2,(H,25,26)/t21-/m1/s1
InChIKeySYWYPZBBYKAKMH-OAQYLSRUSA-N
MW427.91 g/mol
LogP4.21
Rot. Bonds4

About (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10788631) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10788631
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)29(27,28)24-14-18-4-2-1-3-17(18)13-21(24)22(25)26/h1-12,21H,13-14H2,(H,25,26)/t21-/m1/s1
InChIKeySYWYPZBBYKAKMH-OAQYLSRUSA-N
XLogP4.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid
CID 444698
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(2-oxopiperidin-1-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263202
(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
2-(Naphthalene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3773165
(2R)-2-{[4-(4-chlorophenyl)benzene](methyl)sulfonamido}-3-phenylpropanoic acid
CID 25263184
(2R)-2-{[4-(4-chlorophenyl)benzene](2-phenylethyl)sulfonamido}-3-phenylpropanoic acid
CID 25263189
2-[(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid
CID 44299989
Oxo-{(R)-2-[4-((E)-styryl)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinolin-3-yl}-acetic acid
CID 44300006
[(R)-2-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-oxo-acetic acid
CID 44300033
2-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoacetic acid
CID 44300231
Oxo-{2-[4-((E)-styryl)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinolin-3-yl}-acetic acid
CID 44359746
[2-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-oxo-acetic acid
CID 44359923

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10788631) is (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SYWYPZBBYKAKMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)29(27,28)24-14-18-4-2-1-3-17(18)13-21(24)22(25)26/h1-12,21H,13-14H2,(H,25,26)/t21-/m1/s1.
What are the key properties of (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 427.91 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10788631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).