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

C23H20BrClFN3O3S — CID 126017983

IUPAC2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2c(F)cccc2Cl)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrClFN3O3S/c1-16-5-11-19(12-6-16)33(31,32)29(14-17-7-9-18(24)10-8-17)15-23(30)28-27-13-20-21(25)3-2-4-22(20)26/h2-13H,14-15H2,1H3,(H,28,30)/b27-13-
InChIKeyNEBHQKMFVYERBF-WKIKZPBSSA-N
MW552.85 g/mol
LogP4.89
Rot. Bonds8

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

2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide (PubChem CID 126017983) has the molecular formula C23H20BrClFN3O3S and a molecular weight of 552.85 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
PubChem CID126017983
Molecular FormulaC23H20BrClFN3O3S
Molecular Weight552.85 g/mol
Exact Mass551.01
IUPAC Name2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2c(F)cccc2Cl)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrClFN3O3S/c1-16-5-11-19(12-6-16)33(31,32)29(14-17-7-9-18(24)10-8-17)15-23(30)28-27-13-20-21(25)3-2-4-22(20)26/h2-13H,14-15H2,1H3,(H,28,30)/b27-13-
InChIKeyNEBHQKMFVYERBF-WKIKZPBSSA-N
XLogP4.89
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-(2-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126060509
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 126068222
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126147589
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-ethylphenyl)methylideneamino]acetamide
CID 126128786
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2,6-dichlorophenyl)acetamide
CID 126099420
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,6-difluorophenyl)acetamide
CID 126086350
2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126027579
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126075784
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033275
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 137168364
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4530231

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide (CID 126017983) is 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2c(F)cccc2Cl)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
The InChIKey is NEBHQKMFVYERBF-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H20BrClFN3O3S/c1-16-5-11-19(12-6-16)33(31,32)29(14-17-7-9-18(24)10-8-17)15-23(30)28-27-13-20-21(25)3-2-4-22(20)26/h2-13H,14-15H2,1H3,(H,28,30)/b27-13-.
What are the key properties of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide has a molecular weight of 552.85 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126017983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).