3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide

C20H19F2N3O3S — CID 76884474

IUPAC3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C=Cc2c(F)cccc2F)cc1
InChIInChI=1S/C20H19F2N3O3S/c1-25-13-3-6-19(25)24-29(27,28)15-9-7-14(8-10-15)23-20(26)12-11-16-17(21)4-2-5-18(16)22/h2,4-5,7-12H,3,6,13H2,1H3,(H,23,26)
InChIKeyHYALRIJPUOUMQE-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.43
Rot. Bonds5

About 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide

3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide (PubChem CID 76884474) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
PubChem CID76884474
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C=Cc2c(F)cccc2F)cc1
InChIInChI=1S/C20H19F2N3O3S/c1-25-13-3-6-19(25)24-29(27,28)15-9-7-14(8-10-15)23-20(26)12-11-16-17(21)4-2-5-18(16)22/h2,4-5,7-12H,3,6,13H2,1H3,(H,23,26)
InChIKeyHYALRIJPUOUMQE-UHFFFAOYSA-N
XLogP3.43
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 55767592
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 55967562
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
3-(5-bromothiophen-2-yl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76866032
(E)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-quinolin-8-ylprop-2-enamide
CID 60530655
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 75895039
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate
CID 55968838

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The IUPAC name of 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide (CID 76884474) is 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide is CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C=Cc2c(F)cccc2F)cc1.
What is the InChIKey of 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
The InChIKey is HYALRIJPUOUMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-25-13-3-6-19(25)24-29(27,28)15-9-7-14(8-10-15)23-20(26)12-11-16-17(21)4-2-5-18(16)22/h2,4-5,7-12H,3,6,13H2,1H3,(H,23,26).
What are the key properties of 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide?
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide has a molecular weight of 419.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 76884474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).