2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione

C21H24N2O4S — CID 164666030

IUPAC2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione
SMILESCN(C)[C@H](CCN1C(=O)c2ccccc2C1=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-22(2)16(13-15-28(26,27)17-8-4-3-5-9-17)12-14-23-20(24)18-10-6-7-11-19(18)21(23)25/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1
InChIKeyJLNGKFHRLIZLIQ-MRXNPFEDSA-N
MW400.50 g/mol
LogP2.47
Rot. Bonds8

About 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione

2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione (PubChem CID 164666030) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione
PubChem CID164666030
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione
SMILESCN(C)[C@H](CCN1C(=O)c2ccccc2C1=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-22(2)16(13-15-28(26,27)17-8-4-3-5-9-17)12-14-23-20(24)18-10-6-7-11-19(18)21(23)25/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1
InChIKeyJLNGKFHRLIZLIQ-MRXNPFEDSA-N
XLogP2.47
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione (CID 164666030) is 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione is CN(C)[C@H](CCN1C(=O)c2ccccc2C1=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione?
The InChIKey is JLNGKFHRLIZLIQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-22(2)16(13-15-28(26,27)17-8-4-3-5-9-17)12-14-23-20(24)18-10-6-7-11-19(18)21(23)25/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione?
2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione has a molecular weight of 400.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-(benzenesulfonyl)-3-(dimethylamino)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 164666030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).