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

C15H21NO4S — CID 65098403

IUPAC2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCS(=O)(=O)CCCN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-2-21(19,20)9-5-8-16-11-13-7-4-3-6-12(13)10-14(16)15(17)18/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,17,18)
InChIKeyKXUFGIXGECMKDD-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.32
Rot. Bonds6

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

2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65098403) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65098403
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCS(=O)(=O)CCCN1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-2-21(19,20)9-5-8-16-11-13-7-4-3-6-12(13)10-14(16)15(17)18/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,17,18)
InChIKeyKXUFGIXGECMKDD-UHFFFAOYSA-N
XLogP1.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11266538
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107007899
3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid
CID 9494237
2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 22998294

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65098403) is 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCS(=O)(=O)CCCN1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KXUFGIXGECMKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-21(19,20)9-5-8-16-11-13-7-4-3-6-12(13)10-14(16)15(17)18/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,17,18).
What are the key properties of 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65098403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).