2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C23H19ClFNO4S — CID 58955024

IUPAC2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O
InChIInChI=1S/C23H19ClFNO4S/c1-14-2-11-20(25)21-19(14)12-13-26(22(21)23(27)28)31(29,30)18-9-5-16(6-10-18)15-3-7-17(24)8-4-15/h2-11,22H,12-13H2,1H3,(H,27,28)
InChIKeyXYXMIWXTRUKBGR-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.83
Rot. Bonds4

About 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58955024) has the molecular formula C23H19ClFNO4S and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58955024
Molecular FormulaC23H19ClFNO4S
Molecular Weight459.93 g/mol
Exact Mass459.07
IUPAC Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O
InChIInChI=1S/C23H19ClFNO4S/c1-14-2-11-20(25)21-19(14)12-13-26(22(21)23(27)28)31(29,30)18-9-5-16(6-10-18)15-3-7-17(24)8-4-15/h2-11,22H,12-13H2,1H3,(H,27,28)
InChIKeyXYXMIWXTRUKBGR-UHFFFAOYSA-N
XLogP4.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58955024) is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C2C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is XYXMIWXTRUKBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4S/c1-14-2-11-20(25)21-19(14)12-13-26(22(21)23(27)28)31(29,30)18-9-5-16(6-10-18)15-3-7-17(24)8-4-15/h2-11,22H,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 459.93 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58955024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).