N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide

C15H21F2NO3S — CID 174222523

IUPACN-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide
SMILESCOCC(F)(F)c1cccc(C(C)=NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H21F2NO3S/c1-11(18-22(19,20)14(2,3)4)12-7-6-8-13(9-12)15(16,17)10-21-5/h6-9H,10H2,1-5H3
InChIKeyXJMVYGCMSNOTLE-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.36
Rot. Bonds5

About N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide

N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide (PubChem CID 174222523) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide
PubChem CID174222523
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC NameN-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide
SMILESCOCC(F)(F)c1cccc(C(C)=NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H21F2NO3S/c1-11(18-22(19,20)14(2,3)4)12-7-6-8-13(9-12)15(16,17)10-21-5/h6-9H,10H2,1-5H3
InChIKeyXJMVYGCMSNOTLE-UHFFFAOYSA-N
XLogP3.36
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE,R)-2-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-phenylbutylidene]propane-2-sulfinamide
CID 16059717
(NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 135077319
(NE,R)-N-[1-[3-[difluoro-[(2R)-oxolan-2-yl]methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 138750545
(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 138750901
(NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 138750968
ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
CID 138750983
(NE,R)-N-[1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 138751254
(R)-N-[1-[3-[difluoro-[(2R)-oxolan-2-yl]methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 146810345
(R)-N-[1-[3-[difluoro-[(2S)-oxolan-2-yl]methyl]-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 146810348
ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
CID 147473142
(R)-N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 149190287
(R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 149564926

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide (CID 174222523) is N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide is COCC(F)(F)c1cccc(C(C)=NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide?
The InChIKey is XJMVYGCMSNOTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-11(18-22(19,20)14(2,3)4)12-7-6-8-13(9-12)15(16,17)10-21-5/h6-9H,10H2,1-5H3.
What are the key properties of N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide?
N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide has a molecular weight of 333.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 174222523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).