2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C23H23N3O5S — CID 143162066

IUPAC2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3C(=O)NO)cn2)cc1
InChIInChI=1S/C23H23N3O5S/c1-2-16-7-9-18(10-8-16)31-21-12-11-19(15-24-21)32(29,30)26-14-13-17-5-3-4-6-20(17)22(26)23(27)25-28/h3-12,15,22,28H,2,13-14H2,1H3,(H,25,27)
InChIKeyNGPBQBOMFSRAQV-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.23
Rot. Bonds6

About 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 143162066) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID143162066
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3C(=O)NO)cn2)cc1
InChIInChI=1S/C23H23N3O5S/c1-2-16-7-9-18(10-8-16)31-21-12-11-19(15-24-21)32(29,30)26-14-13-17-5-3-4-6-20(17)22(26)23(27)25-28/h3-12,15,22,28H,2,13-14H2,1H3,(H,25,27)
InChIKeyNGPBQBOMFSRAQV-UHFFFAOYSA-N
XLogP3.23
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.23
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 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 143162066) is 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3C(=O)NO)cn2)cc1.
What is the InChIKey of 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is NGPBQBOMFSRAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-2-16-7-9-18(10-8-16)31-21-12-11-19(15-24-21)32(29,30)26-14-13-17-5-3-4-6-20(17)22(26)23(27)25-28/h3-12,15,22,28H,2,13-14H2,1H3,(H,25,27).
What are the key properties of 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 143162066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).