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

C22H22Cl2N4O3S — CID 126191783

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C22H22Cl2N4O3S/c1-15-11-17(16(2)28(15)21-10-5-4-9-20(21)24)13-25-26-22(29)14-27(32(3,30)31)19-8-6-7-18(23)12-19/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-
InChIKeyMCSPADAHCYRZGR-MXAYSNPKSA-N
MW493.42 g/mol
LogP4.32
Rot. Bonds7

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

2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126191783) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID126191783
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C22H22Cl2N4O3S/c1-15-11-17(16(2)28(15)21-10-5-4-9-20(21)24)13-25-26-22(29)14-27(32(3,30)31)19-8-6-7-18(23)12-19/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-
InChIKeyMCSPADAHCYRZGR-MXAYSNPKSA-N
XLogP4.32
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.32
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

2-(3-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 6876865
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 27036602
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126134745
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837655
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126032799
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94831408
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 94831385
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060015
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059487
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060263
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060269
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126191783) is 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c(C)n1-c1ccccc1Cl.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is MCSPADAHCYRZGR-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-15-11-17(16(2)28(15)21-10-5-4-9-20(21)24)13-25-26-22(29)14-27(32(3,30)31)19-8-6-7-18(23)12-19/h4-13H,14H2,1-3H3,(H,26,29)/b25-13-.
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 493.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126191783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).