(NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide

C17H23F2NO2S — CID 138750968

IUPAC(NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1
InChIInChI=1S/C17H23F2NO2S/c1-12(20-23(21)16(2,3)4)13-7-5-8-14(11-13)17(18,19)15-9-6-10-22-15/h5,7-8,11,15H,6,9-10H2,1-4H3/b20-12+/t15?,23-/m1/s1
InChIKeyZSYPXNUDJKNDQD-IRRWPTNYSA-N
MW343.44 g/mol
LogP4.23
Rot. Bonds4

About (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 138750968) has the molecular formula C17H23F2NO2S and a molecular weight of 343.44 g/mol. Its IUPAC name is (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID138750968
Molecular FormulaC17H23F2NO2S
Molecular Weight343.44 g/mol
Exact Mass343.14
IUPAC Name(NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1
InChIInChI=1S/C17H23F2NO2S/c1-12(20-23(21)16(2,3)4)13-7-5-8-14(11-13)17(18,19)15-9-6-10-22-15/h5,7-8,11,15H,6,9-10H2,1-4H3/b20-12+/t15?,23-/m1/s1
InChIKeyZSYPXNUDJKNDQD-IRRWPTNYSA-N
XLogP4.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 138750968) is (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CCCO2)c1.
What is the InChIKey of (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZSYPXNUDJKNDQD-IRRWPTNYSA-N. The full InChI is InChI=1S/C17H23F2NO2S/c1-12(20-23(21)16(2,3)4)13-7-5-8-14(11-13)17(18,19)15-9-6-10-22-15/h5,7-8,11,15H,6,9-10H2,1-4H3/b20-12+/t15?,23-/m1/s1.
What are the key properties of (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 343.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 138750968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).