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

C15H19NO4S — CID 105360691

IUPAC(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)C1CCCC1
InChIInChI=1S/C15H19NO4S/c17-15(18)14-9-11-5-1-2-6-12(11)10-16(14)21(19,20)13-7-3-4-8-13/h1-2,5-6,13-14H,3-4,7-10H2,(H,17,18)/t14-/m1/s1
InChIKeyOHYZTRDMXGKSDE-CQSZACIVSA-N
MW309.39 g/mol
LogP1.77
Rot. Bonds3

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

(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 105360691) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID105360691
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)C1CCCC1
InChIInChI=1S/C15H19NO4S/c17-15(18)14-9-11-5-1-2-6-12(11)10-16(14)21(19,20)13-7-3-4-8-13/h1-2,5-6,13-14H,3-4,7-10H2,(H,17,18)/t14-/m1/s1
InChIKeyOHYZTRDMXGKSDE-CQSZACIVSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28788189
1-cyclohexylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 61066000
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523901
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
2-[(4-methoxyphenyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77316130
(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7477321

Frequently Asked Questions

What is the IUPAC name of (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 105360691) is (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)C1CCCC1.
What is the InChIKey of (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OHYZTRDMXGKSDE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(18)14-9-11-5-1-2-6-12(11)10-16(14)21(19,20)13-7-3-4-8-13/h1-2,5-6,13-14H,3-4,7-10H2,(H,17,18)/t14-/m1/s1.
What are the key properties of (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 105360691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).