N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide

C20H20N2O4S — CID 86982130

IUPACN-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H20N2O4S/c23-19-17-10-5-4-9-16(17)13-18(22-19)20(24)21-11-6-12-27(25,26)14-15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2,(H,21,24)(H,22,23)
InChIKeyXRYIASJKCDOUOJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.26
Rot. Bonds7

About N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 86982130) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID86982130
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H20N2O4S/c23-19-17-10-5-4-9-16(17)13-18(22-19)20(24)21-11-6-12-27(25,26)14-15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2,(H,21,24)(H,22,23)
InChIKeyXRYIASJKCDOUOJ-UHFFFAOYSA-N
XLogP2.26
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 86982130) is N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NCCCS(=O)(=O)Cc1ccccc1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is XRYIASJKCDOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-19-17-10-5-4-9-16(17)13-18(22-19)20(24)21-11-6-12-27(25,26)14-15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2,(H,21,24)(H,22,23).
What are the key properties of N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 86982130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).