(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide

C23H22N4O3S — CID 60530655

IUPAC(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C23H22N4O3S/c1-27-15-5-11-21(27)26-31(29,30)20-10-3-9-19(16-20)25-22(28)13-12-18-7-2-6-17-8-4-14-24-23(17)18/h2-4,6-10,12-14,16H,5,11,15H2,1H3,(H,25,28)/b13-12+,26-21+
InChIKeyAKFZDGLPCHZIBE-WJZSJVRASA-N
MW434.52 g/mol
LogP3.70
Rot. Bonds5

About (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide

(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide (PubChem CID 60530655) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide
PubChem CID60530655
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc3cccnc23)c1
InChIInChI=1S/C23H22N4O3S/c1-27-15-5-11-21(27)26-31(29,30)20-10-3-9-19(16-20)25-22(28)13-12-18-7-2-6-17-8-4-14-24-23(17)18/h2-4,6-10,12-14,16H,5,11,15H2,1H3,(H,25,28)/b13-12+,26-21+
InChIKeyAKFZDGLPCHZIBE-WJZSJVRASA-N
XLogP3.70
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76866032
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 51333611
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 75895039
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
(E)-N-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 55510584

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide (CID 60530655) is (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc3cccnc23)c1.
What is the InChIKey of (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide?
The InChIKey is AKFZDGLPCHZIBE-WJZSJVRASA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-27-15-5-11-21(27)26-31(29,30)20-10-3-9-19(16-20)25-22(28)13-12-18-7-2-6-17-8-4-14-24-23(17)18/h2-4,6-10,12-14,16H,5,11,15H2,1H3,(H,25,28)/b13-12+,26-21+.
What are the key properties of (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide?
(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide has a molecular weight of 434.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 60530655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).