N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C18H21ClFN3O2S — CID 146197895

IUPACN'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(NS(=O)(=O)Cc2ccccc2F)cc1Cl
InChIInChI=1S/C18H21ClFN3O2S/c1-4-23(3)12-21-18-9-13(2)17(10-15(18)19)22-26(24,25)11-14-7-5-6-8-16(14)20/h5-10,12,22H,4,11H2,1-3H3/b21-12+
InChIKeyAWKUORPDEUAZIN-CIAFOILYSA-N
MW397.90 g/mol
LogP4.34
Rot. Bonds7

About N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146197895) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146197895
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC NameN'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(NS(=O)(=O)Cc2ccccc2F)cc1Cl
InChIInChI=1S/C18H21ClFN3O2S/c1-4-23(3)12-21-18-9-13(2)17(10-15(18)19)22-26(24,25)11-14-7-5-6-8-16(14)20/h5-10,12,22H,4,11H2,1-3H3/b21-12+
InChIKeyAWKUORPDEUAZIN-CIAFOILYSA-N
XLogP4.34
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391810
N'-[4-(2-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322874
N'-[2,5-dichloro-4-(2,5-dimethylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197650
N'-[2,5-dichloro-4-(2,4-difluoroanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197861
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
ethyl 3-chloro-4-[(2-fluorophenyl)methylsulfonylamino]benzoate
CID 28633567
N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322913
N-ethyl-N'-[4-(3-fluoro-4-methylanilino)-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 146197724
(2-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
N'-[2-chloro-5-methyl-4-[(1-methyl-2,3-dihydroindol-5-yl)amino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 154017909
N'-[4-[(4-chlorophenyl)methylamino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146381292
N'-[4-(4-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197850

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 146197895) is N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(NS(=O)(=O)Cc2ccccc2F)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is AWKUORPDEUAZIN-CIAFOILYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2S/c1-4-23(3)12-21-18-9-13(2)17(10-15(18)19)22-26(24,25)11-14-7-5-6-8-16(14)20/h5-10,12,22H,4,11H2,1-3H3/b21-12+.
What are the key properties of N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 397.90 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146197895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).