(NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide

C17H27NO3S — CID 164945558

IUPAC(NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc(/C=N/[S@@](=O)C(C)(C)C)c(C)c(OCC)c1C
InChIInChI=1S/C17H27NO3S/c1-8-20-15-10-14(11-18-22(19)17(5,6)7)12(3)16(13(15)4)21-9-2/h10-11H,8-9H2,1-7H3/b18-11+/t22-/m0/s1
InChIKeyHQBKLTHWSSFACI-VLBBBODESA-N
MW325.47 g/mol
LogP3.98
Rot. Bonds6

About (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 164945558) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID164945558
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name(NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc(/C=N/[S@@](=O)C(C)(C)C)c(C)c(OCC)c1C
InChIInChI=1S/C17H27NO3S/c1-8-20-15-10-14(11-18-22(19)17(5,6)7)12(3)16(13(15)4)21-9-2/h10-11H,8-9H2,1-7H3/b18-11+/t22-/m0/s1
InChIKeyHQBKLTHWSSFACI-VLBBBODESA-N
XLogP3.98
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 164945558) is (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide is CCOc1cc(/C=N/[S@@](=O)C(C)(C)C)c(C)c(OCC)c1C.
What is the InChIKey of (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HQBKLTHWSSFACI-VLBBBODESA-N. The full InChI is InChI=1S/C17H27NO3S/c1-8-20-15-10-14(11-18-22(19)17(5,6)7)12(3)16(13(15)4)21-9-2/h10-11H,8-9H2,1-7H3/b18-11+/t22-/m0/s1.
What are the key properties of (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 325.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(3,5-diethoxy-2,4-dimethylphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164945558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).