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

C24H21NO4S — CID 10526110

IUPAC(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H21NO4S/c26-24(27)23-16-20-8-4-5-9-21(20)17-25(23)30(28,29)22-14-12-19(13-15-22)11-10-18-6-2-1-3-7-18/h1-15,23H,16-17H2,(H,26,27)/b11-10+/t23-/m1/s1
InChIKeyDORCFHIWOXKYAO-BREAQWACSA-N
MW419.50 g/mol
LogP4.06
Rot. Bonds5

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

(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10526110) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10526110
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C24H21NO4S/c26-24(27)23-16-20-8-4-5-9-21(20)17-25(23)30(28,29)22-14-12-19(13-15-22)11-10-18-6-2-1-3-7-18/h1-15,23H,16-17H2,(H,26,27)/b11-10+/t23-/m1/s1
InChIKeyDORCFHIWOXKYAO-BREAQWACSA-N
XLogP4.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2321362

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10526110) is (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DORCFHIWOXKYAO-BREAQWACSA-N. The full InChI is InChI=1S/C24H21NO4S/c26-24(27)23-16-20-8-4-5-9-21(20)17-25(23)30(28,29)22-14-12-19(13-15-22)11-10-18-6-2-1-3-7-18/h1-15,23H,16-17H2,(H,26,27)/b11-10+/t23-/m1/s1.
What are the key properties of (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10526110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).