2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C26H32N4O3S — CID 94837697

IUPAC2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)c2C)c(C)c1
InChIInChI=1S/C26H32N4O3S/c1-17-11-12-24(20(4)13-17)30-21(5)14-23(22(30)6)15-27-28-25(31)16-29(34(7,32)33)26-18(2)9-8-10-19(26)3/h8-15H,16H2,1-7H3,(H,28,31)/b27-15-
InChIKeyUILYAPHIIWJUGW-DICXZTSXSA-N
MW480.63 g/mol
LogP4.24
Rot. Bonds7

About 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 94837697) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID94837697
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)c2C)c(C)c1
InChIInChI=1S/C26H32N4O3S/c1-17-11-12-24(20(4)13-17)30-21(5)14-23(22(30)6)15-27-28-25(31)16-29(34(7,32)33)26-18(2)9-8-10-19(26)3/h8-15H,16H2,1-7H3,(H,28,31)/b27-15-
InChIKeyUILYAPHIIWJUGW-DICXZTSXSA-N
XLogP4.24
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.24
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)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837658
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 94837690
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94831408
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 94837733
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 92649442
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837655
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100286
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 94831385
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126030718
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059766

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 94837697) is 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)c2C)c(C)c1.
What is the InChIKey of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is UILYAPHIIWJUGW-DICXZTSXSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-17-11-12-24(20(4)13-17)30-21(5)14-23(22(30)6)15-27-28-25(31)16-29(34(7,32)33)26-18(2)9-8-10-19(26)3/h8-15H,16H2,1-7H3,(H,28,31)/b27-15-.
What are the key properties of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 480.63 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 94837697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).