(NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide

C25H27NO4S — CID 10961113

IUPAC(NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide
SMILESCOc1cc(/C=N/[S@@](=O)c2ccc(C)cc2)c(CCOCc2ccccc2)cc1OC
InChIInChI=1S/C25H27NO4S/c1-19-9-11-23(12-10-19)31(27)26-17-22-16-25(29-3)24(28-2)15-21(22)13-14-30-18-20-7-5-4-6-8-20/h4-12,15-17H,13-14,18H2,1-3H3/b26-17+/t31-/m0/s1
InChIKeyMEJQUIYXAOWJKX-USAPMUOUSA-N
MW437.56 g/mol
LogP4.91
Rot. Bonds10

About (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide

(NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide (PubChem CID 10961113) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide
PubChem CID10961113
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name(NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide
SMILESCOc1cc(/C=N/[S@@](=O)c2ccc(C)cc2)c(CCOCc2ccccc2)cc1OC
InChIInChI=1S/C25H27NO4S/c1-19-9-11-23(12-10-19)31(27)26-17-22-16-25(29-3)24(28-2)15-21(22)13-14-30-18-20-7-5-4-6-8-20/h4-12,15-17H,13-14,18H2,1-3H3/b26-17+/t31-/m0/s1
InChIKeyMEJQUIYXAOWJKX-USAPMUOUSA-N
XLogP4.91
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.91
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'}

Analyze (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 11036868
(NE,S)-4-methyl-N-(2-phenylethylidene)benzenesulfinamide
CID 10563115
(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide
CID 135035394
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide
CID 101073014
3-(2,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71658250
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
2-(3,4-dimethoxyphenyl)-4-phenylmethoxybutanal
CID 101441687
1-(2-methoxyphenyl)-N-phenylmethoxymethanimine
CID 75981021
(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
CID 142235021
(E)-3-[2-(2-phenylmethoxyethyl)phenyl]prop-2-enal
CID 53387064

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide?
The IUPAC name of (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide (CID 10961113) is (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide.
What is the SMILES notation for (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide?
The canonical SMILES for (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide is COc1cc(/C=N/[S@@](=O)c2ccc(C)cc2)c(CCOCc2ccccc2)cc1OC.
What is the InChIKey of (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide?
The InChIKey is MEJQUIYXAOWJKX-USAPMUOUSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-19-9-11-23(12-10-19)31(27)26-17-22-16-25(29-3)24(28-2)15-21(22)13-14-30-18-20-7-5-4-6-8-20/h4-12,15-17H,13-14,18H2,1-3H3/b26-17+/t31-/m0/s1.
What are the key properties of (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide?
(NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide has a molecular weight of 437.56 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-4-methylbenzenesulfinamide is sourced from PubChem (CID 10961113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).