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

C16H15NO4S — CID 3858914

IUPAC2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c18-16(19)15-10-12-6-4-5-7-13(12)11-17(15)22(20,21)14-8-2-1-3-9-14/h1-9,15H,10-11H2,(H,18,19)
InChIKeyYBNFARCMGBPBOI-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.89
Rot. Bonds3

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

2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3858914) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3858914
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c18-16(19)15-10-12-6-4-5-7-13(12)11-17(15)22(20,21)14-8-2-1-3-9-14/h1-9,15H,10-11H2,(H,18,19)
InChIKeyYBNFARCMGBPBOI-UHFFFAOYSA-N
XLogP1.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3858914) is 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YBNFARCMGBPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(19)15-10-12-6-4-5-7-13(12)11-17(15)22(20,21)14-8-2-1-3-9-14/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3858914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).