N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide

C22H23FN4O3S — CID 94831359

IUPACN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O3S/c1-16-13-18(17(2)27(16)21-11-9-19(23)10-12-21)14-24-25-22(28)15-26(31(3,29)30)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,25,28)/b24-14-
InChIKeyILWUNWCNKHCTSQ-OYKKKHCWSA-N
MW442.52 g/mol
LogP3.15
Rot. Bonds7

About N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide

N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide (PubChem CID 94831359) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
PubChem CID94831359
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC NameN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O3S/c1-16-13-18(17(2)27(16)21-11-9-19(23)10-12-21)14-24-25-22(28)15-26(31(3,29)30)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,25,28)/b24-14-
InChIKeyILWUNWCNKHCTSQ-OYKKKHCWSA-N
XLogP3.15
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060110
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032033
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060097
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837655
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060238
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837658
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091019
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126033897
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034926
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059693
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059487
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126134745

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide (CID 94831359) is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccccc2)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The InChIKey is ILWUNWCNKHCTSQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-16-13-18(17(2)27(16)21-11-9-19(23)10-12-21)14-24-25-22(28)15-26(31(3,29)30)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,25,28)/b24-14-.
What are the key properties of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide has a molecular weight of 442.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 94831359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).