N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

C24H26Cl2N4O3S — CID 94831408

IUPACN-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)N/N=C\c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C24H26Cl2N4O3S/c1-15-7-6-8-16(2)24(15)29(34(5,32)33)14-23(31)28-27-13-19-11-17(3)30(18(19)4)22-12-20(25)9-10-21(22)26/h6-13H,14H2,1-5H3,(H,28,31)/b27-13-
InChIKeyZGAGWTAQLCRMOE-WKIKZPBSSA-N
MW521.47 g/mol
LogP4.93
Rot. Bonds7

About N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 94831408) has the molecular formula C24H26Cl2N4O3S and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID94831408
Molecular FormulaC24H26Cl2N4O3S
Molecular Weight521.47 g/mol
Exact Mass520.11
IUPAC NameN-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)N/N=C\c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C24H26Cl2N4O3S/c1-15-7-6-8-16(2)24(15)29(34(5,32)33)14-23(31)28-27-13-19-11-17(3)30(18(19)4)22-12-20(25)9-10-21(22)26/h6-13H,14H2,1-5H3,(H,28,31)/b27-13-
InChIKeyZGAGWTAQLCRMOE-WKIKZPBSSA-N
XLogP4.93
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 54.93
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-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694
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-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 94831385
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-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060269
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 92649442
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059133
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126032572
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 6256044
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-(N-methylsulfonylanilino)acetamide
CID 94837655

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (CID 94831408) is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is Cc1cccc(C)c1N(CC(=O)N/N=C\c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C)S(C)(=O)=O.
What is the InChIKey of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is ZGAGWTAQLCRMOE-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3S/c1-15-7-6-8-16(2)24(15)29(34(5,32)33)14-23(31)28-27-13-19-11-17(3)30(18(19)4)22-12-20(25)9-10-21(22)26/h6-13H,14H2,1-5H3,(H,28,31)/b27-13-.
What are the key properties of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 521.47 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 94831408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).