2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

C24H22BrN3O5S — CID 126027579

IUPAC2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(=O)O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H22BrN3O5S/c1-17-6-12-21(13-7-17)34(32,33)28(15-18-8-10-20(25)11-9-18)16-23(29)27-26-14-19-4-2-3-5-22(19)24(30)31/h2-14H,15-16H2,1H3,(H,27,29)(H,30,31)/b26-14-
InChIKeyWRECKZGFFYOVKJ-WGARJPEWSA-N
MW544.43 g/mol
LogP3.80
Rot. Bonds9

About 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 126027579) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID126027579
Molecular FormulaC24H22BrN3O5S
Molecular Weight544.43 g/mol
Exact Mass543.05
IUPAC Name2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(=O)O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H22BrN3O5S/c1-17-6-12-21(13-7-17)34(32,33)28(15-18-8-10-20(25)11-9-18)16-23(29)27-26-14-19-4-2-3-5-22(19)24(30)31/h2-14H,15-16H2,1H3,(H,27,29)(H,30,31)/b26-14-
InChIKeyWRECKZGFFYOVKJ-WGARJPEWSA-N
XLogP3.80
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.80
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-[(Z)-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126064572
2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 92511372
2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6154833
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137168087
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126060509
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126147589
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126118556
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 25251468
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126017983
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126128492
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091448
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588732

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 126027579) is 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(=O)O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is WRECKZGFFYOVKJ-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c1-17-6-12-21(13-7-17)34(32,33)28(15-18-8-10-20(25)11-9-18)16-23(29)27-26-14-19-4-2-3-5-22(19)24(30)31/h2-14H,15-16H2,1H3,(H,27,29)(H,30,31)/b26-14-.
What are the key properties of 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 544.43 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126027579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).