N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C16H13ClF4N2O3S — CID 59021263

IUPACN-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESC/C(=N\Oc1ccc(F)cc1)c1cc(Cl)ccc1N(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13ClF4N2O3S/c1-10(22-26-13-6-4-12(18)5-7-13)14-9-11(17)3-8-15(14)23(2)27(24,25)16(19,20)21/h3-9H,1-2H3/b22-10+
InChIKeyOIVSSWVZTAYPGW-LSHDLFTRSA-N
MW424.80 g/mol
LogP4.57
Rot. Bonds5

About N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 59021263) has the molecular formula C16H13ClF4N2O3S and a molecular weight of 424.80 g/mol. Its IUPAC name is N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID59021263
Molecular FormulaC16H13ClF4N2O3S
Molecular Weight424.80 g/mol
Exact Mass424.03
IUPAC NameN-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESC/C(=N\Oc1ccc(F)cc1)c1cc(Cl)ccc1N(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H13ClF4N2O3S/c1-10(22-26-13-6-4-12(18)5-7-13)14-9-11(17)3-8-15(14)23(2)27(24,25)16(19,20)21/h3-9H,1-2H3/b22-10+
InChIKeyOIVSSWVZTAYPGW-LSHDLFTRSA-N
XLogP4.57
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 54.57
H-Bond Donors ≤ 50
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

N-[4-chloro-2-[N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide
CID 76839249
(Z)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(4-methylphenoxy)ethanimine
CID 123826355
(Z)-N-(4-chlorophenoxy)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethanimine
CID 123518622
N-[4-chloro-2-[(E)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 59021136
N-[2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 143554330
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-cyclohexyl-N-(4-fluorophenoxy)methanimine
CID 88957450
N-[2-(N-anilino-C-methylcarbonimidoyl)-4-chlorophenyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
CID 87835251
N-[4-chloro-2-[N-[(4-chlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide
CID 76839251
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(E)-N-(4-chlorophenoxy)-1-[5-chloro-2-(trifluoromethyl)phenyl]butan-1-imine
CID 88957446
1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(2-methylphenoxy)ethanimine
CID 123685035

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 59021263) is N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is C/C(=N\Oc1ccc(F)cc1)c1cc(Cl)ccc1N(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is OIVSSWVZTAYPGW-LSHDLFTRSA-N. The full InChI is InChI=1S/C16H13ClF4N2O3S/c1-10(22-26-13-6-4-12(18)5-7-13)14-9-11(17)3-8-15(14)23(2)27(24,25)16(19,20)21/h3-9H,1-2H3/b22-10+.
What are the key properties of N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 424.80 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(E)-N-(4-fluorophenoxy)-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 59021263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).