2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide

C29H23ClF3N3O3S — CID 4605428

IUPAC2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NN=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H23ClF3N3O3S/c1-20-9-15-25(16-10-20)40(38,39)36(19-21-11-13-24(30)14-12-21)27-8-3-2-7-26(27)28(37)35-34-18-22-5-4-6-23(17-22)29(31,32)33/h2-18H,19H2,1H3,(H,35,37)
InChIKeyAVVHVGUABIMRTB-UHFFFAOYSA-N
MW586.04 g/mol
LogP6.83
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide (PubChem CID 4605428) has the molecular formula C29H23ClF3N3O3S and a molecular weight of 586.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
PubChem CID4605428
Molecular FormulaC29H23ClF3N3O3S
Molecular Weight586.04 g/mol
Exact Mass585.11
IUPAC Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NN=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H23ClF3N3O3S/c1-20-9-15-25(16-10-20)40(38,39)36(19-21-11-13-24(30)14-12-21)27-8-3-2-7-26(27)28(37)35-34-18-22-5-4-6-23(17-22)29(31,32)33/h2-18H,19H2,1H3,(H,35,37)
InChIKeyAVVHVGUABIMRTB-UHFFFAOYSA-N
XLogP6.83
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.04
LogP ≤ 56.83
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

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 43878926
N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 43878954
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 137101847
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 99654847
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 43878970
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43878959
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
CID 126191769
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
CID 98056565
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 99941642
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 99942740

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide (CID 4605428) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NN=Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
The InChIKey is AVVHVGUABIMRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O3S/c1-20-9-15-25(16-10-20)40(38,39)36(19-21-11-13-24(30)14-12-21)27-8-3-2-7-26(27)28(37)35-34-18-22-5-4-6-23(17-22)29(31,32)33/h2-18H,19H2,1H3,(H,35,37).
What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide?
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide has a molecular weight of 586.04 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 4605428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).