N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

C11H12ClF3N2O3S — CID 90883012

IUPACN-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCON=C(C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O3S/c1-3-20-16-7(2)9-6-8(12)4-5-10(9)17-21(18,19)11(13,14)15/h4-6,17H,3H2,1-2H3
InChIKeyPZRMFJPLDAYYQH-UHFFFAOYSA-N
MW344.74 g/mol
LogP3.36
Rot. Bonds5

About N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 90883012) has the molecular formula C11H12ClF3N2O3S and a molecular weight of 344.74 g/mol. Its IUPAC name is N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID90883012
Molecular FormulaC11H12ClF3N2O3S
Molecular Weight344.74 g/mol
Exact Mass344.02
IUPAC NameN-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCON=C(C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O3S/c1-3-20-16-7(2)9-6-8(12)4-5-10(9)17-21(18,19)11(13,14)15/h4-6,17H,3H2,1-2H3
InChIKeyPZRMFJPLDAYYQH-UHFFFAOYSA-N
XLogP3.36
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.74
LogP ≤ 53.36
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'}

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Related Compounds

N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
N-[4-chloro-2-[(E)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021109
N-[2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-fluorophenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096132
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
N-[4-chloro-2-[(Z)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 24936140
N-[4-chloro-2-[(E)-C-ethyl-N-(4-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59021081
N-[4-chloro-2-[(E)-N-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096878
N-[2-[(E)-N-[(2,3-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205639
N-[4-chloro-2-[N-(cyclohexylmethoxy)-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 86604003
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 90883012) is N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is CCON=C(C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PZRMFJPLDAYYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O3S/c1-3-20-16-7(2)9-6-8(12)4-5-10(9)17-21(18,19)11(13,14)15/h4-6,17H,3H2,1-2H3.
What are the key properties of N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 344.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 90883012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).