(NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

C14H20BrNO3S — CID 170329219

IUPAC(NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCOCOc1cc(Br)ccc1/C(C)=N/[S@](=O)C(C)(C)C
InChIInChI=1S/C14H20BrNO3S/c1-10(16-20(17)14(2,3)4)12-7-6-11(15)8-13(12)19-9-18-5/h6-8H,9H2,1-5H3/b16-10+/t20-/m1/s1
InChIKeyYAORUIDOHMZECH-NXZBIGBUSA-N
MW362.29 g/mol
LogP3.70
Rot. Bonds5

About (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170329219) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID170329219
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name(NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCOCOc1cc(Br)ccc1/C(C)=N/[S@](=O)C(C)(C)C
InChIInChI=1S/C14H20BrNO3S/c1-10(16-20(17)14(2,3)4)12-7-6-11(15)8-13(12)19-9-18-5/h6-8H,9H2,1-5H3/b16-10+/t20-/m1/s1
InChIKeyYAORUIDOHMZECH-NXZBIGBUSA-N
XLogP3.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[1-(4-bromo-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 139531137
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-tert-butylsulfinyliminoacetate
CID 76794626
ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86658358
(R)-N-[1-(5-bromo-2-chlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118305806
CID 158816019
CID 158816019
(R)-N-[(1S)-1-[4-bromo-2-(methoxymethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 170329482
[5-bromo-2-(methoxymethoxy)phenyl]methanol
CID 54142346
4-bromo-2-(methoxymethoxy)aniline
CID 167459517
(NZ,R)-N-[1-(4-bromothiophen-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 59764141
1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
CID 103033790
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 170329219) is (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is COCOc1cc(Br)ccc1/C(C)=N/[S@](=O)C(C)(C)C.
What is the InChIKey of (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is YAORUIDOHMZECH-NXZBIGBUSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-10(16-20(17)14(2,3)4)12-7-6-11(15)8-13(12)19-9-18-5/h6-8H,9H2,1-5H3/b16-10+/t20-/m1/s1.
What are the key properties of (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 362.29 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170329219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).