(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C22H29NO4S — CID 11036868

IUPAC(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(/C=N/[S@](=O)C(C)(C)C)c(CCOCc2ccccc2)cc1OC
InChIInChI=1S/C22H29NO4S/c1-22(2,3)28(24)23-15-19-14-21(26-5)20(25-4)13-18(19)11-12-27-16-17-9-7-6-8-10-17/h6-10,13-15H,11-12,16H2,1-5H3/b23-15+/t28-/m1/s1
InChIKeyBNVIKSWABSZOHR-AUVCNTQQSA-N
MW403.54 g/mol
LogP4.34
Rot. Bonds9

About (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 11036868) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID11036868
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(/C=N/[S@](=O)C(C)(C)C)c(CCOCc2ccccc2)cc1OC
InChIInChI=1S/C22H29NO4S/c1-22(2,3)28(24)23-15-19-14-21(26-5)20(25-4)13-18(19)11-12-27-16-17-9-7-6-8-10-17/h6-10,13-15H,11-12,16H2,1-5H3/b23-15+/t28-/m1/s1
InChIKeyBNVIKSWABSZOHR-AUVCNTQQSA-N
XLogP4.34
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide
CID 10961113
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709
(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide
CID 90205741
(R)-2-methyl-N-[[1-(2-phenylmethoxyethyl)cyclopentyl]methylidene]propane-2-sulfinamide
CID 170578969
(S)-N-[(5-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150204962
(S)-2-methyl-N-[(2S)-2-phenylmethoxypropylidene]propane-2-sulfinamide
CID 129053217
(NE)-2-methyl-N-(2-phenylmethoxypropylidene)propane-2-sulfinamide
CID 129053216
(NE,R)-N-[[2-(2-bromoethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134859746
(NE)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methylidene]propane-2-sulfinamide
CID 135023920
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 11036868) is (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is COc1cc(/C=N/[S@](=O)C(C)(C)C)c(CCOCc2ccccc2)cc1OC.
What is the InChIKey of (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BNVIKSWABSZOHR-AUVCNTQQSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-22(2,3)28(24)23-15-19-14-21(26-5)20(25-4)13-18(19)11-12-27-16-17-9-7-6-8-10-17/h6-10,13-15H,11-12,16H2,1-5H3/b23-15+/t28-/m1/s1.
What are the key properties of (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 403.54 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 11036868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).