N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide

C26H32N4O4S — CID 6876499

IUPACN-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H32N4O4S/c1-7-34-25-10-8-23(9-11-25)29(35(6,32)33)17-26(31)28-27-16-22-15-20(4)30(21(22)5)24-13-18(2)12-19(3)14-24/h8-16H,7,17H2,1-6H3,(H,28,31)/b27-16+
InChIKeyVVXYKASGPXFJCR-JVWAILMASA-N
MW496.63 g/mol
LogP4.03
Rot. Bonds9

About N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide

N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 6876499) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
PubChem CID6876499
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H32N4O4S/c1-7-34-25-10-8-23(9-11-25)29(35(6,32)33)17-26(31)28-27-16-22-15-20(4)30(21(22)5)24-13-18(2)12-19(3)14-24/h8-16H,7,17H2,1-6H3,(H,28,31)/b27-16+
InChIKeyVVXYKASGPXFJCR-JVWAILMASA-N
XLogP4.03
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060064
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060097
2-(3-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 6876865
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98082436
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060110
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 94837733
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077858
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126033752
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide (CID 6876499) is N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is VVXYKASGPXFJCR-JVWAILMASA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-7-34-25-10-8-23(9-11-25)29(35(6,32)33)17-26(31)28-27-16-22-15-20(4)30(21(22)5)24-13-18(2)12-19(3)14-24/h8-16H,7,17H2,1-6H3,(H,28,31)/b27-16+.
What are the key properties of N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide?
N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 496.63 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 6876499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).