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

C24H28N4O3S — CID 94837658

IUPACN-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccccc3)S(C)(=O)=O)c2C)c(C)c1
InChIInChI=1S/C24H28N4O3S/c1-17-11-12-23(18(2)13-17)28-19(3)14-21(20(28)4)15-25-26-24(29)16-27(32(5,30)31)22-9-7-6-8-10-22/h6-15H,16H2,1-5H3,(H,26,29)/b25-15-
InChIKeyRQZVRMODDBPNMD-MYYYXRDXSA-N
MW452.58 g/mol
LogP3.63
Rot. Bonds7

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

N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide (PubChem CID 94837658) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
PubChem CID94837658
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccccc3)S(C)(=O)=O)c2C)c(C)c1
InChIInChI=1S/C24H28N4O3S/c1-17-11-12-23(18(2)13-17)28-19(3)14-21(20(28)4)15-25-26-24(29)16-27(32(5,30)31)22-9-7-6-8-10-22/h6-15H,16H2,1-5H3,(H,26,29)/b25-15-
InChIKeyRQZVRMODDBPNMD-MYYYXRDXSA-N
XLogP3.63
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.63
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-(N-methylsulfonylanilino)acetamide
CID 94837655
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)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 94837697
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 94837690
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100286
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
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-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060097
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060064
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 27036602

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide (CID 94837658) is N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccccc3)S(C)(=O)=O)c2C)c(C)c1.
What is the InChIKey of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
The InChIKey is RQZVRMODDBPNMD-MYYYXRDXSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17-11-12-23(18(2)13-17)28-19(3)14-21(20(28)4)15-25-26-24(29)16-27(32(5,30)31)22-9-7-6-8-10-22/h6-15H,16H2,1-5H3,(H,26,29)/b25-15-.
What are the key properties of N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide?
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide has a molecular weight of 452.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 94837658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).