N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H22N4O4S — CID 155537230

IUPACN-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C20H22N4O4S/c1-13-8-17(9-14(2)19(13)29(21,27)28)24-12-16(10-18(24)25)20(26)23-22-11-15-6-4-3-5-7-15/h3-9,11,16H,10,12H2,1-2H3,(H,23,26)(H2,21,27,28)/b22-11+
InChIKeyNEEUKYCSJKNGPX-SSDVNMTOSA-N
MW414.49 g/mol
LogP1.45
Rot. Bonds5

About N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 155537230) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID155537230
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C20H22N4O4S/c1-13-8-17(9-14(2)19(13)29(21,27)28)24-12-16(10-18(24)25)20(26)23-22-11-15-6-4-3-5-7-15/h3-9,11,16H,10,12H2,1-2H3,(H,23,26)(H2,21,27,28)/b22-11+
InChIKeyNEEUKYCSJKNGPX-SSDVNMTOSA-N
XLogP1.45
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 155537230) is N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O.
What is the InChIKey of N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NEEUKYCSJKNGPX-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-8-17(9-14(2)19(13)29(21,27)28)24-12-16(10-18(24)25)20(26)23-22-11-15-6-4-3-5-7-15/h3-9,11,16H,10,12H2,1-2H3,(H,23,26)(H2,21,27,28)/b22-11+.
What are the key properties of N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 155537230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).