4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide

C31H31F3N4O3S — CID 3128305

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NN=Cc3cc(C)n(-c4ccccc4C(F)(F)F)c3C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C31H31F3N4O3S/c1-20-10-15-27(16-21(20)2)37(42(5,40)41)19-24-11-13-25(14-12-24)30(39)36-35-18-26-17-22(3)38(23(26)4)29-9-7-6-8-28(29)31(32,33)34/h6-18H,19H2,1-5H3,(H,36,39)
InChIKeyBEHQMLBIQZIKGI-UHFFFAOYSA-N
MW596.68 g/mol
LogP6.46
Rot. Bonds8

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 3128305) has the molecular formula C31H31F3N4O3S and a molecular weight of 596.68 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
PubChem CID3128305
Molecular FormulaC31H31F3N4O3S
Molecular Weight596.68 g/mol
Exact Mass596.21
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NN=Cc3cc(C)n(-c4ccccc4C(F)(F)F)c3C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C31H31F3N4O3S/c1-20-10-15-27(16-21(20)2)37(42(5,40)41)19-24-11-13-25(14-12-24)30(39)36-35-18-26-17-22(3)38(23(26)4)29-9-7-6-8-28(29)31(32,33)34/h6-18H,19H2,1-5H3,(H,36,39)
InChIKeyBEHQMLBIQZIKGI-UHFFFAOYSA-N
XLogP6.46
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033361
N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1279970
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 28588326
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 94837705
4-[benzyl(methylsulfonyl)amino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1361978
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 92649442
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 5498863
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 43878763
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 28588330
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878767
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 92661635

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide (CID 3128305) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide is Cc1ccc(N(Cc2ccc(C(=O)NN=Cc3cc(C)n(-c4ccccc4C(F)(F)F)c3C)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is BEHQMLBIQZIKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3S/c1-20-10-15-27(16-21(20)2)37(42(5,40)41)19-24-11-13-25(14-12-24)30(39)36-35-18-26-17-22(3)38(23(26)4)29-9-7-6-8-28(29)31(32,33)34/h6-18H,19H2,1-5H3,(H,36,39).
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 596.68 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 3128305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).