4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide

C22H19ClFN3O3S — CID 28588982

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2ccccc2F)cc1
InChIInChI=1S/C22H19ClFN3O3S/c1-31(29,30)27(15-16-6-10-19(23)11-7-16)20-12-8-17(9-13-20)22(28)26-25-14-18-4-2-3-5-21(18)24/h2-14H,15H2,1H3,(H,26,28)/b25-14-
InChIKeyGXZRRZCZGPXNPU-QFEZKATASA-N
MW459.93 g/mol
LogP4.21
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide (PubChem CID 28588982) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
PubChem CID28588982
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2ccccc2F)cc1
InChIInChI=1S/C22H19ClFN3O3S/c1-31(29,30)27(15-16-6-10-19(23)11-7-16)20-12-8-17(9-13-20)22(28)26-25-14-18-4-2-3-5-21(18)24/h2-14H,15H2,1H3,(H,26,28)/b25-14-
InChIKeyGXZRRZCZGPXNPU-QFEZKATASA-N
XLogP4.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.21
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-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
4-[benzyl(methylsulfonyl)amino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1361978
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 43879574
4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 126189353
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide (CID 28588982) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C\c2ccccc2F)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide?
The InChIKey is GXZRRZCZGPXNPU-QFEZKATASA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-31(29,30)27(15-16-6-10-19(23)11-7-16)20-12-8-17(9-13-20)22(28)26-25-14-18-4-2-3-5-21(18)24/h2-14H,15H2,1H3,(H,26,28)/b25-14-.
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide has a molecular weight of 459.93 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 28588982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).