2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine

C19H21N3O2S — CID 4174829

IUPAC2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H21N3O2S/c20-19-18-7-3-2-6-15(18)14-22(19)16-8-10-17(11-9-16)25(23,24)21-12-4-1-5-13-21/h2-3,6-11,20H,1,4-5,12-14H2/b20-19+
InChIKeyVGYGBFLEIUIVID-FMQUCBEESA-N
MW355.46 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine

2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine (PubChem CID 4174829) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine
PubChem CID4174829
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H21N3O2S/c20-19-18-7-3-2-6-15(18)14-22(19)16-8-10-17(11-9-16)25(23,24)21-12-4-1-5-13-21/h2-3,6-11,20H,1,4-5,12-14H2/b20-19+
InChIKeyVGYGBFLEIUIVID-FMQUCBEESA-N
XLogP3.21
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine?
The IUPAC name of 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine (CID 4174829) is 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine.
What is the SMILES notation for 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine?
The canonical SMILES for 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine?
The InChIKey is VGYGBFLEIUIVID-FMQUCBEESA-N. The full InChI is InChI=1S/C19H21N3O2S/c20-19-18-7-3-2-6-15(18)14-22(19)16-8-10-17(11-9-16)25(23,24)21-12-4-1-5-13-21/h2-3,6-11,20H,1,4-5,12-14H2/b20-19+.
What are the key properties of 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine?
2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine has a molecular weight of 355.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-imine is sourced from PubChem (CID 4174829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).