N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C13H19F2NO2S — CID 139414582

IUPACN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H19F2NO2S/c1-9(16-19(17)13(2,3)4)10-6-5-7-11(8-10)18-12(14)15/h5-9,12,16H,1-4H3/t9-,19?/m0/s1
InChIKeyOZMSMERJDRMSHH-DUOAPZILSA-N
MW291.36 g/mol
LogP3.40
Rot. Bonds5

About N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 139414582) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID139414582
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H19F2NO2S/c1-9(16-19(17)13(2,3)4)10-6-5-7-11(8-10)18-12(14)15/h5-9,12,16H,1-4H3/t9-,19?/m0/s1
InChIKeyOZMSMERJDRMSHH-DUOAPZILSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide
CID 157233975
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 157229998
N-[3-(difluoromethoxy)phenyl]-2-methylpropane-2-sulfinamide
CID 139414623
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 161016936
(1R)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171248398
(1S)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241676
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79561039

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 139414582) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide is C[C@H](NS(=O)C(C)(C)C)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OZMSMERJDRMSHH-DUOAPZILSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-9(16-19(17)13(2,3)4)10-6-5-7-11(8-10)18-12(14)15/h5-9,12,16H,1-4H3/t9-,19?/m0/s1.
What are the key properties of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 291.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139414582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).