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

C23H24Cl2N4O3S — CID 94831385

IUPACN-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C23H24Cl2N4O3S/c1-15-7-5-6-8-21(15)28(33(4,31)32)14-23(30)27-26-13-18-11-16(2)29(17(18)3)22-10-9-19(24)12-20(22)25/h5-13H,14H2,1-4H3,(H,27,30)/b26-13-
InChIKeyKBNXNQCZRKNFRK-ZMFRSBBQSA-N
MW507.44 g/mol
LogP4.63
Rot. Bonds7

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

N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 94831385) has the molecular formula C23H24Cl2N4O3S and a molecular weight of 507.44 g/mol. Its IUPAC name is N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
PubChem CID94831385
Molecular FormulaC23H24Cl2N4O3S
Molecular Weight507.44 g/mol
Exact Mass506.09
IUPAC NameN-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C23H24Cl2N4O3S/c1-15-7-5-6-8-21(15)28(33(4,31)32)14-23(30)27-26-13-18-11-16(2)29(17(18)3)22-10-9-19(24)12-20(22)25/h5-13H,14H2,1-4H3,(H,27,30)/b26-13-
InChIKeyKBNXNQCZRKNFRK-ZMFRSBBQSA-N
XLogP4.63
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.63
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)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94831408
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060263
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059133
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 94837679
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126032799
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126032572
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059981
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-methylsulfonylanilino)acetamide
CID 94837655
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126189697
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 94837690

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide (CID 94831385) is N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide is Cc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C)S(C)(=O)=O.
What is the InChIKey of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is KBNXNQCZRKNFRK-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H24Cl2N4O3S/c1-15-7-5-6-8-21(15)28(33(4,31)32)14-23(30)27-26-13-18-11-16(2)29(17(18)3)22-10-9-19(24)12-20(22)25/h5-13H,14H2,1-4H3,(H,27,30)/b26-13-.
What are the key properties of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide?
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 507.44 g/mol, XLogP of 4.63, 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-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 94831385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).