N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H20N2O5S — CID 15379727

IUPACN-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c25-22(23-26)21-14-16-6-4-5-7-17(16)15-24(21)30(27,28)20-12-10-19(11-13-20)29-18-8-2-1-3-9-18/h1-13,21,26H,14-15H2,(H,23,25)
InChIKeyYJKSIUVAMOZWEF-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.10
Rot. Bonds5

About N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 15379727) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID15379727
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c25-22(23-26)21-14-16-6-4-5-7-17(16)15-24(21)30(27,28)20-12-10-19(11-13-20)29-18-8-2-1-3-9-18/h1-13,21,26H,14-15H2,(H,23,25)
InChIKeyYJKSIUVAMOZWEF-UHFFFAOYSA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 15379727) is N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YJKSIUVAMOZWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-22(23-26)21-14-16-6-4-5-7-17(16)15-24(21)30(27,28)20-12-10-19(11-13-20)29-18-8-2-1-3-9-18/h1-13,21,26H,14-15H2,(H,23,25).
What are the key properties of N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 15379727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).