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

C22H19NO4S — CID 3618

IUPAC2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)
InChIKeyBNVMUDXGABBWGP-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.55
Rot. Bonds4

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

2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3618) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3618
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)
InChIKeyBNVMUDXGABBWGP-UHFFFAOYSA-N
XLogP3.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3618) is 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BNVMUDXGABBWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25).
What are the key properties of 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).