(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide

C18H21NO2S — CID 135367476

IUPAC(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
SMILESCc1cccc(Oc2cccc(/C=N/[S@](=O)C(C)(C)C)c2)c1
InChIInChI=1S/C18H21NO2S/c1-14-7-5-9-16(11-14)21-17-10-6-8-15(12-17)13-19-22(20)18(2,3)4/h5-13H,1-4H3/b19-13+/t22-/m1/s1
InChIKeyMZOANYKSSDFHQR-OOIVEFLKSA-N
MW315.44 g/mol
LogP4.67
Rot. Bonds4

About (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide (PubChem CID 135367476) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
PubChem CID135367476
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
SMILESCc1cccc(Oc2cccc(/C=N/[S@](=O)C(C)(C)C)c2)c1
InChIInChI=1S/C18H21NO2S/c1-14-7-5-9-16(11-14)21-17-10-6-8-15(12-17)13-19-22(20)18(2,3)4/h5-13H,1-4H3/b19-13+/t22-/m1/s1
InChIKeyMZOANYKSSDFHQR-OOIVEFLKSA-N
XLogP4.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-methyl-N-[[3-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135366756
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866
(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
(NE,R)-N-[(3-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 176889509
(R)-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 151898309
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 157062052
(NE,S)-2-methyl-N-[(4-pyridin-3-yloxyphenyl)methylidene]propane-2-sulfinamide
CID 163337745
(NE)-N-[(3-methoxyphenyl)methylidene]-4-methylbenzenesulfinamide
CID 177454051
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
(NE)-N-[(2,6-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87750973
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

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide (CID 135367476) is (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide is Cc1cccc(Oc2cccc(/C=N/[S@](=O)C(C)(C)C)c2)c1.
What is the InChIKey of (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is MZOANYKSSDFHQR-OOIVEFLKSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-7-5-9-16(11-14)21-17-10-6-8-15(12-17)13-19-22(20)18(2,3)4/h5-13H,1-4H3/b19-13+/t22-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 315.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 135367476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).