(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H14FNO4S — CID 2384523

IUPAC(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C16H14FNO4S/c17-13-7-3-4-8-15(13)23(21,22)18-10-12-6-2-1-5-11(12)9-14(18)16(19)20/h1-8,14H,9-10H2,(H,19,20)/t14-/m1/s1
InChIKeyVIEARBDFEOGETR-CQSZACIVSA-N
MW335.36 g/mol
LogP2.03
Rot. Bonds3

About (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2384523) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2384523
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C16H14FNO4S/c17-13-7-3-4-8-15(13)23(21,22)18-10-12-6-2-1-5-11(12)9-14(18)16(19)20/h1-8,14H,9-10H2,(H,19,20)/t14-/m1/s1
InChIKeyVIEARBDFEOGETR-CQSZACIVSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
(2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5175015
(3R)-2-(2-fluorophenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2395743
2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4281540
(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 105360691
(3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2471075
3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24705125
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2384523) is (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VIEARBDFEOGETR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14FNO4S/c17-13-7-3-4-8-15(13)23(21,22)18-10-12-6-2-1-5-11(12)9-14(18)16(19)20/h1-8,14H,9-10H2,(H,19,20)/t14-/m1/s1.
What are the key properties of (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 2384523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).