N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

C24H23BrFN3O4S — CID 126012350

IUPACN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23BrFN3O4S/c1-17-7-10-21(11-8-17)34(31,32)29(15-18-5-3-4-6-22(18)26)16-24(30)28-27-14-19-13-20(25)9-12-23(19)33-2/h3-14H,15-16H2,1-2H3,(H,28,30)/b27-14-
InChIKeyKTXYTMPJBHBSMM-VYYCAZPPSA-N
MW548.43 g/mol
LogP4.25
Rot. Bonds9

About N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 126012350) has the molecular formula C24H23BrFN3O4S and a molecular weight of 548.43 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID126012350
Molecular FormulaC24H23BrFN3O4S
Molecular Weight548.43 g/mol
Exact Mass547.06
IUPAC NameN-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N\NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H23BrFN3O4S/c1-17-7-10-21(11-8-17)34(31,32)29(15-18-5-3-4-6-22(18)26)16-24(30)28-27-14-19-13-20(25)9-12-23(19)33-2/h3-14H,15-16H2,1-2H3,(H,28,30)/b27-14-
InChIKeyKTXYTMPJBHBSMM-VYYCAZPPSA-N
XLogP4.25
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
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-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126073131
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091448
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126080987
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 126013064
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 94847274
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 3750829
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3814450
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126156016
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126066405
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4004797
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 137168364
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126126215

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 126012350) is N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is COc1ccc(Br)cc1/C=N\NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is KTXYTMPJBHBSMM-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H23BrFN3O4S/c1-17-7-10-21(11-8-17)34(31,32)29(15-18-5-3-4-6-22(18)26)16-24(30)28-27-14-19-13-20(25)9-12-23(19)33-2/h3-14H,15-16H2,1-2H3,(H,28,30)/b27-14-.
What are the key properties of N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 548.43 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 126012350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).