4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide

C23H19ClF3N3O3S — CID 1003134

IUPAC4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NN=Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N3O3S/c1-34(32,33)30(15-18-7-3-5-9-21(18)24)19-12-10-16(11-13-19)22(31)29-28-14-17-6-2-4-8-20(17)23(25,26)27/h2-14H,15H2,1H3,(H,29,31)
InChIKeyBBKIRRUJTVGUKX-UHFFFAOYSA-N
MW509.94 g/mol
LogP5.09
Rot. Bonds7

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide (PubChem CID 1003134) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
PubChem CID1003134
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NN=Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N3O3S/c1-34(32,33)30(15-18-7-3-5-9-21(18)24)19-12-10-16(11-13-19)22(31)29-28-14-17-6-2-4-8-20(17)23(25,26)27/h2-14H,15H2,1H3,(H,29,31)
InChIKeyBBKIRRUJTVGUKX-UHFFFAOYSA-N
XLogP5.09
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.09
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

4-[benzyl(methylsulfonyl)amino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1361978
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 94838491
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
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-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117840
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
[4-[(E)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6873213
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
CID 43880141
3,4-dichloro-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4588973
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 5113637

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide (CID 1003134) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NN=Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The InChIKey is BBKIRRUJTVGUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c1-34(32,33)30(15-18-7-3-5-9-21(18)24)19-12-10-16(11-13-19)22(31)29-28-14-17-6-2-4-8-20(17)23(25,26)27/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide?
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide has a molecular weight of 509.94 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 1003134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).