2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

C26H27N3O5S — CID 6154833

IUPAC2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(=O)O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H27N3O5S/c1-18-13-19(2)25(20(3)14-18)35(33,34)29(16-21-9-5-4-6-10-21)17-24(30)28-27-15-22-11-7-8-12-23(22)26(31)32/h4-15H,16-17H2,1-3H3,(H,28,30)(H,31,32)/b27-15-
InChIKeyJYGFCQXRKHLBFI-DICXZTSXSA-N
MW493.59 g/mol
LogP3.65
Rot. Bonds9

About 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6154833) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6154833
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(=O)O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H27N3O5S/c1-18-13-19(2)25(20(3)14-18)35(33,34)29(16-21-9-5-4-6-10-21)17-24(30)28-27-15-22-11-7-8-12-23(22)26(31)32/h4-15H,16-17H2,1-3H3,(H,28,30)(H,31,32)/b27-15-
InChIKeyJYGFCQXRKHLBFI-DICXZTSXSA-N
XLogP3.65
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.65
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

2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 137126719
2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3985642
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 135684698
N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126374062
2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126027579
2-[(Z)-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126064572
N-[(4-methylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4211690
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126373097
N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 3895757
N-[(4-hydroxyphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4004849
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 126067641

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 6154833) is 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(=O)O)Cc2ccccc2)c(C)c1.
What is the InChIKey of 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is JYGFCQXRKHLBFI-DICXZTSXSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18-13-19(2)25(20(3)14-18)35(33,34)29(16-21-9-5-4-6-10-21)17-24(30)28-27-15-22-11-7-8-12-23(22)26(31)32/h4-15H,16-17H2,1-3H3,(H,28,30)(H,31,32)/b27-15-.
What are the key properties of 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 493.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6154833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).