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

C26H32N4O3S — CID 126030718

IUPACN-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3c(C)cccc3C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H32N4O3S/c1-7-22-11-13-24(14-12-22)29(34(6,32)33)17-25(31)28-27-16-23-15-20(4)30(21(23)5)26-18(2)9-8-10-19(26)3/h8-16H,7,17H2,1-6H3,(H,28,31)/b27-16-
InChIKeyAAKMSAGPKZHTLC-YUMHPJSZSA-N
MW480.63 g/mol
LogP4.19
Rot. Bonds8

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

N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide (PubChem CID 126030718) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
PubChem CID126030718
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC NameN-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3c(C)cccc3C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H32N4O3S/c1-7-22-11-13-24(14-12-22)29(34(6,32)33)17-25(31)28-27-16-23-15-20(4)30(21(23)5)26-18(2)9-8-10-19(26)3/h8-16H,7,17H2,1-6H3,(H,28,31)/b27-16-
InChIKeyAAKMSAGPKZHTLC-YUMHPJSZSA-N
XLogP4.19
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.19
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059766
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837655
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126033196
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126189697
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-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 94837697
N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 6876499
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060064
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034906

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide (CID 126030718) is N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide is CCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3c(C)cccc3C)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is AAKMSAGPKZHTLC-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-7-22-11-13-24(14-12-22)29(34(6,32)33)17-25(31)28-27-16-23-15-20(4)30(21(23)5)26-18(2)9-8-10-19(26)3/h8-16H,7,17H2,1-6H3,(H,28,31)/b27-16-.
What are the key properties of N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide?
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 480.63 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126030718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).