N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide

C23H26N4O3S — CID 94837655

IUPACN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1-n1c(C)cc(/C=N\NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1C
InChIInChI=1S/C23H26N4O3S/c1-17-10-8-9-13-22(17)27-18(2)14-20(19(27)3)15-24-25-23(28)16-26(31(4,29)30)21-11-6-5-7-12-21/h5-15H,16H2,1-4H3,(H,25,28)/b24-15-
InChIKeyATFOMYCWPDPMOR-IWIPYMOSSA-N
MW438.55 g/mol
LogP3.32
Rot. Bonds7

About N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide (PubChem CID 94837655) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
PubChem CID94837655
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1-n1c(C)cc(/C=N\NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1C
InChIInChI=1S/C23H26N4O3S/c1-17-10-8-9-13-22(17)27-18(2)14-20(19(27)3)15-24-25-23(28)16-26(31(4,29)30)21-11-6-5-7-12-21/h5-15H,16H2,1-4H3,(H,25,28)/b24-15-
InChIKeyATFOMYCWPDPMOR-IWIPYMOSSA-N
XLogP3.32
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.32
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-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837658
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100293
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 27036602
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 94837697
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059671
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126030718
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060015

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide (CID 94837655) is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide is Cc1ccccc1-n1c(C)cc(/C=N\NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1C.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The InChIKey is ATFOMYCWPDPMOR-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-10-8-9-13-22(17)27-18(2)14-20(19(27)3)15-24-25-23(28)16-26(31(4,29)30)21-11-6-5-7-12-21/h5-15H,16H2,1-4H3,(H,25,28)/b24-15-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide has a molecular weight of 438.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 94837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).