(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide

C16H17NO4S — CID 135035394

IUPAC(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide
SMILESCOc1cc(/C=N/S(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C16H17NO4S/c1-19-14-9-12(10-15(20-2)16(14)21-3)11-17-22(18)13-7-5-4-6-8-13/h4-11H,1-3H3/b17-11+
InChIKeyQXGRHTORRKZVRZ-GZTJUZNOSA-N
MW319.38 g/mol
LogP2.85
Rot. Bonds6

About (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide

(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide (PubChem CID 135035394) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide.

Molecular Properties

Compound Name(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide
PubChem CID135035394
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide
SMILESCOc1cc(/C=N/S(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C16H17NO4S/c1-19-14-9-12(10-15(20-2)16(14)21-3)11-17-22(18)13-7-5-4-6-8-13/h4-11H,1-3H3/b17-11+
InChIKeyQXGRHTORRKZVRZ-GZTJUZNOSA-N
XLogP2.85
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.85
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

N-(4-phenoxyphenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 4505600
(NZ)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]benzenesulfonamide
CID 110518789
(NE)-N-[(3-methoxyphenyl)methylidene]-4-methylbenzenesulfinamide
CID 177454051
2-[(E)-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135821844
(E)-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]prop-2-enamide
CID 19166546
(E)-N-(3,5-diphenyl-1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 11647302
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
2-propyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 1387491
N-(2-phenylethyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 6260731
N-[(1S)-1-phenylethyl]-2-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxyacetamide
CID 7919049
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide?
The IUPAC name of (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide (CID 135035394) is (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide.
What is the SMILES notation for (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide?
The canonical SMILES for (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide is COc1cc(/C=N/S(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide?
The InChIKey is QXGRHTORRKZVRZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-19-14-9-12(10-15(20-2)16(14)21-3)11-17-22(18)13-7-5-4-6-8-13/h4-11H,1-3H3/b17-11+.
What are the key properties of (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide?
(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide has a molecular weight of 319.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide is sourced from PubChem (CID 135035394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).