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

C18H20N2O4S — CID 23523900

IUPACN-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C18H20N2O4S/c21-18(19-22)17-12-15-8-4-5-9-16(15)13-20(17)25(23,24)11-10-14-6-2-1-3-7-14/h1-9,17,22H,10-13H2,(H,19,21)
InChIKeyZQJORJBIVFLYIE-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.49
Rot. Bonds5

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

N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 23523900) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID23523900
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C18H20N2O4S/c21-18(19-22)17-12-15-8-4-5-9-16(15)13-20(17)25(23,24)11-10-14-6-2-1-3-7-14/h1-9,17,22H,10-13H2,(H,19,21)
InChIKeyZQJORJBIVFLYIE-UHFFFAOYSA-N
XLogP1.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 23523900) is N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1.
What is the InChIKey of N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZQJORJBIVFLYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-18(19-22)17-12-15-8-4-5-9-16(15)13-20(17)25(23,24)11-10-14-6-2-1-3-7-14/h1-9,17,22H,10-13H2,(H,19,21).
What are the key properties of N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 23523900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).