5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C23H22FN3O5S — CID 58954987

IUPAC5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccncc3)cc1)C2C(=O)NO
InChIInChI=1S/C23H22FN3O5S/c1-2-15-3-8-20(24)21-19(15)11-14-27(22(21)23(28)26-29)33(30,31)18-6-4-16(5-7-18)32-17-9-12-25-13-10-17/h3-10,12-13,22,29H,2,11,14H2,1H3,(H,26,28)
InChIKeyUERZJNHPLPHMIS-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.37
Rot. Bonds6

About 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 58954987) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID58954987
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccncc3)cc1)C2C(=O)NO
InChIInChI=1S/C23H22FN3O5S/c1-2-15-3-8-20(24)21-19(15)11-14-27(22(21)23(28)26-29)33(30,31)18-6-4-16(5-7-18)32-17-9-12-25-13-10-17/h3-10,12-13,22,29H,2,11,14H2,1H3,(H,26,28)
InChIKeyUERZJNHPLPHMIS-UHFFFAOYSA-N
XLogP3.37
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 58954987) is 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccncc3)cc1)C2C(=O)NO.
What is the InChIKey of 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is UERZJNHPLPHMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-2-15-3-8-20(24)21-19(15)11-14-27(22(21)23(28)26-29)33(30,31)18-6-4-16(5-7-18)32-17-9-12-25-13-10-17/h3-10,12-13,22,29H,2,11,14H2,1H3,(H,26,28).
What are the key properties of 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-fluoro-N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 58954987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).