(NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide

C19H21F2NOS — CID 135367580

IUPAC(NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1ccccc1C(F)(F)c1cccc(/C=N/[S@](=O)C(C)(C)C)c1
InChIInChI=1S/C19H21F2NOS/c1-14-8-5-6-11-17(14)19(20,21)16-10-7-9-15(12-16)13-22-24(23)18(2,3)4/h5-13H,1-4H3/b22-13+/t24-/m1/s1
InChIKeyQERSECFHWRFBQU-LYRGBEMXSA-N
MW349.45 g/mol
LogP5.02
Rot. Bonds4

About (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 135367580) has the molecular formula C19H21F2NOS and a molecular weight of 349.45 g/mol. Its IUPAC name is (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID135367580
Molecular FormulaC19H21F2NOS
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1ccccc1C(F)(F)c1cccc(/C=N/[S@](=O)C(C)(C)C)c1
InChIInChI=1S/C19H21F2NOS/c1-14-8-5-6-11-17(14)19(20,21)16-10-7-9-15(12-16)13-22-24(23)18(2,3)4/h5-13H,1-4H3/b22-13+/t24-/m1/s1
InChIKeyQERSECFHWRFBQU-LYRGBEMXSA-N
XLogP5.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 135367580) is (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide is Cc1ccccc1C(F)(F)c1cccc(/C=N/[S@](=O)C(C)(C)C)c1.
What is the InChIKey of (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is QERSECFHWRFBQU-LYRGBEMXSA-N. The full InChI is InChI=1S/C19H21F2NOS/c1-14-8-5-6-11-17(14)19(20,21)16-10-7-9-15(12-16)13-22-24(23)18(2,3)4/h5-13H,1-4H3/b22-13+/t24-/m1/s1.
What are the key properties of (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 349.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135367580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).