N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H15Cl2F3N2O3S — CID 90722176

IUPACN-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC=C(NOc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N2O3S/c1-2-3-15(23-27-13-7-4-11(18)5-8-13)14-10-12(19)6-9-16(14)24-28(25,26)17(20,21)22/h3-10,23-24H,2H2,1H3
InChIKeyVBYYDBUEHKFRQK-UHFFFAOYSA-N
MW455.29 g/mol
LogP5.59
Rot. Bonds7

About N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 90722176) has the molecular formula C17H15Cl2F3N2O3S and a molecular weight of 455.29 g/mol. Its IUPAC name is N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID90722176
Molecular FormulaC17H15Cl2F3N2O3S
Molecular Weight455.29 g/mol
Exact Mass454.01
IUPAC NameN-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC=C(NOc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N2O3S/c1-2-3-15(23-27-13-7-4-11(18)5-8-13)14-10-12(19)6-9-16(14)24-28(25,26)17(20,21)22/h3-10,23-24H,2H2,1H3
InChIKeyVBYYDBUEHKFRQK-UHFFFAOYSA-N
XLogP5.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
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
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
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-[(3,4-dichlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 25096878
N-(2,5-dichloro-3-propanoylphenyl)-1,1,1-trifluoromethanesulfonamide
CID 70986346
N-[3-(4-chlorophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
CID 11772569
N-[4-chloro-2-[N-(cyclohexylmethoxy)-C-ethylcarbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 86604003
N-[4-chloro-2-(N-cyclohexyloxy-C-propylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91245439

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 90722176) is N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCC=C(NOc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VBYYDBUEHKFRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O3S/c1-2-3-15(23-27-13-7-4-11(18)5-8-13)14-10-12(19)6-9-16(14)24-28(25,26)17(20,21)22/h3-10,23-24H,2H2,1H3.
What are the key properties of N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 455.29 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 90722176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).