N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide

C25H25N5O4S — CID 2093620

IUPACN-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C25H25N5O4S/c1-29(2)35(33,34)18-12-10-17(11-13-18)24(31)28-23-20-9-5-4-8-19(20)22(27-23)21(16-26)25(32)30-14-6-3-7-15-30/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,27,28,31)/b22-21-
InChIKeyGBLRFRTZBRSNQC-DQRAZIAOSA-N
MW491.57 g/mol
LogP2.37
Rot. Bonds4

About N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide

N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 2093620) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide
PubChem CID2093620
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C25H25N5O4S/c1-29(2)35(33,34)18-12-10-17(11-13-18)24(31)28-23-20-9-5-4-8-19(20)22(27-23)21(16-26)25(32)30-14-6-3-7-15-30/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,27,28,31)/b22-21-
InChIKeyGBLRFRTZBRSNQC-DQRAZIAOSA-N
XLogP2.37
TPSA122.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide (CID 2093620) is N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is GBLRFRTZBRSNQC-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-29(2)35(33,34)18-12-10-17(11-13-18)24(31)28-23-20-9-5-4-8-19(20)22(27-23)21(16-26)25(32)30-14-6-3-7-15-30/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,27,28,31)/b22-21-.
What are the key properties of N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide?
N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 491.57 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2093620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).