5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C23H21FN2O5S — CID 58955008

IUPAC5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)O
InChIInChI=1S/C23H21FN2O5S/c1-2-15-8-10-19(24)21-18(15)12-13-26(22(21)23(27)28)32(29,30)17-9-11-20(25-14-17)31-16-6-4-3-5-7-16/h3-11,14,22H,2,12-13H2,1H3,(H,27,28)
InChIKeyWTEICIYJHMLDEC-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.95
Rot. Bonds6

About 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58955008) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58955008
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)O
InChIInChI=1S/C23H21FN2O5S/c1-2-15-8-10-19(24)21-18(15)12-13-26(22(21)23(27)28)32(29,30)17-9-11-20(25-14-17)31-16-6-4-3-5-7-16/h3-11,14,22H,2,12-13H2,1H3,(H,27,28)
InChIKeyWTEICIYJHMLDEC-UHFFFAOYSA-N
XLogP3.95
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-(2-Benzenesulfonylamino-ethyl)-5-(pyridin-3-yloxy)-phenyl]-propionic acid
CID 11796683
N-[(3,4-Dihydro-2,2-dimethyl-2H-1-benzopyran-6-yl)sulfonyl]-N-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]glycine
CID 118709693
2-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]amino]acetic acid
CID 118709694
US9872852, Example 210
CID 117942063
US10144731, Example 169
CID 118170785
US10144731, Example 230
CID 122653388
2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11752901
1-[[6-[[5-Fluoro-2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]sulfonyl]-4-hydroxypiperidine-2-carboxylic acid
CID 17967923
2-[6-Fluoro-3-methyl-4-[(5-methylsulfonyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid
CID 46203913
5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 58954987
8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 58954991
8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 58955002

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58955008) is 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)O.
What is the InChIKey of 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is WTEICIYJHMLDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-2-15-8-10-19(24)21-18(15)12-13-26(22(21)23(27)28)32(29,30)17-9-11-20(25-14-17)31-16-6-4-3-5-7-16/h3-11,14,22H,2,12-13H2,1H3,(H,27,28).
What are the key properties of 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-fluoro-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58955008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).