4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

C26H25Cl2N3O5S — CID 126372612

IUPAC4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)Cc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H25Cl2N3O5S/c1-16-10-17(2)25(18(3)11-16)37(35,36)31(14-20-6-9-22(27)23(28)12-20)15-24(32)30-29-13-19-4-7-21(8-5-19)26(33)34/h4-13H,14-15H2,1-3H3,(H,30,32)(H,33,34)/b29-13+
InChIKeyKISFYFROEQVVKG-VFLNYLIXSA-N
MW562.48 g/mol
LogP4.96
Rot. Bonds9

About 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 126372612) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID126372612
Molecular FormulaC26H25Cl2N3O5S
Molecular Weight562.48 g/mol
Exact Mass561.09
IUPAC Name4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)Cc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H25Cl2N3O5S/c1-16-10-17(2)25(18(3)11-16)37(35,36)31(14-20-6-9-22(27)23(28)12-20)15-24(32)30-29-13-19-4-7-21(8-5-19)26(33)34/h4-13H,14-15H2,1-3H3,(H,30,32)(H,33,34)/b29-13+
InChIKeyKISFYFROEQVVKG-VFLNYLIXSA-N
XLogP4.96
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4211690
N-[(4-hydroxyphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4004849
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 137126719
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126372670
2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 126375533
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126123534
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137168301
2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-pentylacetamide
CID 21373534
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 126374807
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126377097
2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6154833

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 126372612) is 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)Cc2ccc(Cl)c(Cl)c2)c(C)c1.
What is the InChIKey of 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KISFYFROEQVVKG-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c1-16-10-17(2)25(18(3)11-16)37(35,36)31(14-20-6-9-22(27)23(28)12-20)15-24(32)30-29-13-19-4-7-21(8-5-19)26(33)34/h4-13H,14-15H2,1-3H3,(H,30,32)(H,33,34)/b29-13+.
What are the key properties of 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 562.48 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126372612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).