N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide

C17H17ClF3N3O2S — CID 87835251

IUPACN-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
SMILESCCN(c1ccc(Cl)cc1C(C)=NNc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O2S/c1-3-24(27(25,26)17(19,20)21)16-10-9-13(18)11-15(16)12(2)22-23-14-7-5-4-6-8-14/h4-11,23H,3H2,1-2H3
InChIKeyWPFQEZULSUCNRW-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.85
Rot. Bonds6

About N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide

N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 87835251) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
PubChem CID87835251
Molecular FormulaC17H17ClF3N3O2S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC NameN-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
SMILESCCN(c1ccc(Cl)cc1C(C)=NNc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O2S/c1-3-24(27(25,26)17(19,20)21)16-10-9-13(18)11-15(16)12(2)22-23-14-7-5-4-6-8-14/h4-11,23H,3H2,1-2H3
InChIKeyWPFQEZULSUCNRW-UHFFFAOYSA-N
XLogP4.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.85
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'}

Analyze N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide 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

4-chloro-N-[(Z)-1-(2-fluorophenyl)ethylideneamino]aniline
CID 7937205
3-[(2E)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 16555836
N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 59021136
2-[(E)-N-anilino-C-ethylcarbonimidoyl]-4-chloro-N-methylaniline
CID 58987816
4-chloro-N-(1-phenylethylideneamino)aniline
CID 78572712
2-chloro-5-[(2Z)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 6300123
4-[(2Z)-2-[1-(5-chloro-2-methoxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 8825826
3-chloro-N-[1-(2,4-dichlorophenyl)ethylideneamino]aniline
CID 3541372
4-chloro-2-[(Z)-N-(3-chloroanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 90733537
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
N-[1-(2,5-dichlorophenyl)ethylideneamino]-3-morpholin-4-ylsulfonylaniline
CID 174945820
N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 59021263

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide (CID 87835251) is N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide is CCN(c1ccc(Cl)cc1C(C)=NNc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WPFQEZULSUCNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c1-3-24(27(25,26)17(19,20)21)16-10-9-13(18)11-15(16)12(2)22-23-14-7-5-4-6-8-14/h4-11,23H,3H2,1-2H3.
What are the key properties of N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 419.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 87835251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).