N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

C23H21ClFN3O3S — CID 126117840

IUPACN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2c(F)cccc2Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C23H21ClFN3O3S/c1-16-6-3-4-7-18(16)15-28(32(2,30)31)19-12-10-17(11-13-19)23(29)27-26-14-20-21(24)8-5-9-22(20)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyDBQAMIDUTASMCS-WGARJPEWSA-N
MW473.96 g/mol
LogP4.52
Rot. Bonds7

About N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126117840) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126117840
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2c(F)cccc2Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C23H21ClFN3O3S/c1-16-6-3-4-7-18(16)15-28(32(2,30)31)19-12-10-17(11-13-19)23(29)27-26-14-20-21(24)8-5-9-22(20)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyDBQAMIDUTASMCS-WGARJPEWSA-N
XLogP4.52
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.52
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)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 126139418
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137065243
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1003134
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 94838491
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661070
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126140667

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 126117840) is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccccc1CN(c1ccc(C(=O)N/N=C\c2c(F)cccc2Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is DBQAMIDUTASMCS-WGARJPEWSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-16-6-3-4-7-18(16)15-28(32(2,30)31)19-12-10-17(11-13-19)23(29)27-26-14-20-21(24)8-5-9-22(20)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-.
What are the key properties of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 473.96 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).