(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide

C14H21NO4S — CID 135023920

IUPAC(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
SMILESCOc1cc(OC)c(/C=N/S(=O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C14H21NO4S/c1-14(2,3)20(16)15-9-11-12(18-5)7-10(17-4)8-13(11)19-6/h7-9H,1-6H3/b15-9+
InChIKeyOHDHYSSXKKNKIB-OQLLNIDSSA-N
MW299.39 g/mol
LogP2.59
Rot. Bonds5

About (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide

(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide (PubChem CID 135023920) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
PubChem CID135023920
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
SMILESCOc1cc(OC)c(/C=N/S(=O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C14H21NO4S/c1-14(2,3)20(16)15-9-11-12(18-5)7-10(17-4)8-13(11)19-6/h7-9H,1-6H3/b15-9+
InChIKeyOHDHYSSXKKNKIB-OQLLNIDSSA-N
XLogP2.59
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 11557754
(S)-N-[(4,5-difluoro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150591949
(R)-N-[[2-methoxy-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530942
N-[(2-chloro-4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337611
(S)-N-[(5-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150204962
(R)-N-[(4-bromo-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172861335
(NE)-N-[(2,4,6-trimethoxyphenyl)methylidene]sulfamoyl fluoride
CID 163366457
N-[(6-chloro-5-methoxy-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167614204
(Z)-N-propan-2-yloxy-1-(2,4,6-trimethoxyphenyl)methanimine
CID 10562827
2-methoxy-5-[2-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinyl]butan-2-yl]phenol
CID 69331113
2-(1,1-difluoroethyl)-1,3,5-trimethoxybenzene
CID 116841570
CID 101022784
CID 101022784

Frequently Asked Questions

What is the IUPAC name of (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide (CID 135023920) is (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide is COc1cc(OC)c(/C=N/S(=O)C(C)(C)C)c(OC)c1.
What is the InChIKey of (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide?
The InChIKey is OHDHYSSXKKNKIB-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-14(2,3)20(16)15-9-11-12(18-5)7-10(17-4)8-13(11)19-6/h7-9H,1-6H3/b15-9+.
What are the key properties of (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide?
(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide has a molecular weight of 299.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 135023920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).