N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide

C21H23ClF3N3O3S — CID 146546161

IUPACN-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide
SMILESCCN(C)/C=N/c1cc(C)c(S(=O)(CC)=NC(=O)c2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H23ClF3N3O3S/c1-5-28(4)13-26-18-10-14(3)19(12-17(18)22)32(30,6-2)27-20(29)15-8-7-9-16(11-15)31-21(23,24)25/h7-13H,5-6H2,1-4H3/b26-13+
InChIKeyGRLNVVKHQUDYIG-LGJNPRDNSA-N
MW489.95 g/mol
LogP5.85
Rot. Bonds7

About N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide

N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide (PubChem CID 146546161) has the molecular formula C21H23ClF3N3O3S and a molecular weight of 489.95 g/mol. Its IUPAC name is N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide
PubChem CID146546161
Molecular FormulaC21H23ClF3N3O3S
Molecular Weight489.95 g/mol
Exact Mass489.11
IUPAC NameN-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide
SMILESCCN(C)/C=N/c1cc(C)c(S(=O)(CC)=NC(=O)c2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H23ClF3N3O3S/c1-5-28(4)13-26-18-10-14(3)19(12-17(18)22)32(30,6-2)27-20(29)15-8-7-9-16(11-15)31-21(23,24)25/h7-13H,5-6H2,1-4H3/b26-13+
InChIKeyGRLNVVKHQUDYIG-LGJNPRDNSA-N
XLogP5.85
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.95
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146546094
N'-[2-chloro-4-[N-[4-(dimethylamino)phenyl]-S-(2-methylpropyl)sulfonimidoyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135381865
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
N'-[2,5-dimethyl-4-[4-(trifluoromethoxy)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197813
N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135363582
N'-[2,5-dimethyl-6-(3-propanoylphenoxy)-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 25157057
N'-[2-chloro-5-methyl-4-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146381089
N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322821
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71722739
N'-(4-benzoyl-2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide;hypochlorous acid
CID 118310253

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide (CID 146546161) is N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide is CCN(C)/C=N/c1cc(C)c(S(=O)(CC)=NC(=O)c2cccc(OC(F)(F)F)c2)cc1Cl.
What is the InChIKey of N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide?
The InChIKey is GRLNVVKHQUDYIG-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3S/c1-5-28(4)13-26-18-10-14(3)19(12-17(18)22)32(30,6-2)27-20(29)15-8-7-9-16(11-15)31-21(23,24)25/h7-13H,5-6H2,1-4H3/b26-13+.
What are the key properties of N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide?
N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide has a molecular weight of 489.95 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-ethyl-oxo-λ6-sulfanylidene]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 146546161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).