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

C22H22BrClN4O3S — CID 98059487

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22BrClN4O3S/c1-15-11-17(16(2)28(15)20-9-7-19(24)8-10-20)13-25-26-22(29)14-27(32(3,30)31)21-6-4-5-18(23)12-21/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-
InChIKeyVWVQBTRKZCKZCR-MXAYSNPKSA-N
MW537.87 g/mol
LogP4.43
Rot. Bonds7

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

2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059487) has the molecular formula C22H22BrClN4O3S and a molecular weight of 537.87 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID98059487
Molecular FormulaC22H22BrClN4O3S
Molecular Weight537.87 g/mol
Exact Mass536.03
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22BrClN4O3S/c1-15-11-17(16(2)28(15)20-9-7-19(24)8-10-20)13-25-26-22(29)14-27(32(3,30)31)21-6-4-5-18(23)12-21/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-
InChIKeyVWVQBTRKZCKZCR-MXAYSNPKSA-N
XLogP4.43
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.87
LogP ≤ 54.43
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'}

Analyze 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034926
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-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 6256044
N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 4315778
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126033897
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 98060163
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99655034
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126134745

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98059487) is 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is VWVQBTRKZCKZCR-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H22BrClN4O3S/c1-15-11-17(16(2)28(15)20-9-7-19(24)8-10-20)13-25-26-22(29)14-27(32(3,30)31)21-6-4-5-18(23)12-21/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-.
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 537.87 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).