2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

C23H20ClFN4O5S — CID 126058782

IUPAC2-[(2-chloro-6-fluorophenyl)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)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H20ClFN4O5S/c1-16-8-10-19(11-9-16)35(33,34)28(14-20-21(24)6-3-7-22(20)25)15-23(30)27-26-13-17-4-2-5-18(12-17)29(31)32/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-
InChIKeyDBHMESLQTJPSON-ZMFRSBBQSA-N
MW518.95 g/mol
LogP4.04
Rot. Bonds9

About 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 126058782) has the molecular formula C23H20ClFN4O5S and a molecular weight of 518.95 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID126058782
Molecular FormulaC23H20ClFN4O5S
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC Name2-[(2-chloro-6-fluorophenyl)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)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H20ClFN4O5S/c1-16-8-10-19(11-9-16)35(33,34)28(14-20-21(24)6-3-7-22(20)25)15-23(30)27-26-13-17-4-2-5-18(12-17)29(31)32/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-
InChIKeyDBHMESLQTJPSON-ZMFRSBBQSA-N
XLogP4.04
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 54.04
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-nitrophenyl)methylideneamino]acetamide
CID 126068059
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126128786
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 126061723
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126063696
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126072290
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126068183
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetamide
CID 126372619
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126068222
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126059261
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126125719
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126069692
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4004797

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (CID 126058782) is 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)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)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is DBHMESLQTJPSON-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H20ClFN4O5S/c1-16-8-10-19(11-9-16)35(33,34)28(14-20-21(24)6-3-7-22(20)25)15-23(30)27-26-13-17-4-2-5-18(12-17)29(31)32/h2-13H,14-15H2,1H3,(H,27,30)/b26-13-.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 518.95 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126058782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).