2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

C23H20Cl2N4O5S — CID 126068059

IUPAC2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc([N+](=O)[O-])c2)Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H20Cl2N4O5S/c1-16-5-9-21(10-6-16)35(33,34)28(14-18-7-8-19(24)12-22(18)25)15-23(30)27-26-13-17-3-2-4-20(11-17)29(31)32/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-
InChIKeyZPTBAVPNCWWUAH-ZMFRSBBQSA-N
MW535.41 g/mol
LogP4.55
Rot. Bonds9

About 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 126068059) has the molecular formula C23H20Cl2N4O5S and a molecular weight of 535.41 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID126068059
Molecular FormulaC23H20Cl2N4O5S
Molecular Weight535.41 g/mol
Exact Mass534.05
IUPAC Name2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc([N+](=O)[O-])c2)Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H20Cl2N4O5S/c1-16-5-9-21(10-6-16)35(33,34)28(14-18-7-8-19(24)12-22(18)25)15-23(30)27-26-13-17-3-2-4-20(11-17)29(31)32/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-
InChIKeyZPTBAVPNCWWUAH-ZMFRSBBQSA-N
XLogP4.55
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 126065259
N-[(Z)-benzylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126067440
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126058782
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126078310
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126077461
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126057846
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126066405
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126126215
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6041566
2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 126071673
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126062087
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 126378249

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (CID 126068059) is 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccc([N+](=O)[O-])c2)Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is ZPTBAVPNCWWUAH-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5S/c1-16-5-9-21(10-6-16)35(33,34)28(14-18-7-8-19(24)12-22(18)25)15-23(30)27-26-13-17-3-2-4-20(11-17)29(31)32/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 535.41 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126068059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).