(NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide

C18H21NO3S — CID 135072677

IUPAC(NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc(/C(C)=N/S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C18H21NO3S/c1-12-10-13(2)18(14(3)11-12)23(20,21)19-15(4)16-6-8-17(22-5)9-7-16/h6-11H,1-5H3/b19-15+
InChIKeyYAPCDLDEZSZUAC-XDJHFCHBSA-N
MW331.44 g/mol
LogP3.82
Rot. Bonds4

About (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide

(NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 135072677) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide
PubChem CID135072677
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc(/C(C)=N/S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C18H21NO3S/c1-12-10-13(2)18(14(3)11-12)23(20,21)19-15(4)16-6-8-17(22-5)9-7-16/h6-11H,1-5H3/b19-15+
InChIKeyYAPCDLDEZSZUAC-XDJHFCHBSA-N
XLogP3.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[(4-methoxyphenyl)methylidene]-2,4,6-trimethylbenzenesulfonamide
CID 23240619
N-[1-(4-methoxyphenyl)ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 3263772
2-[1-(4-methoxyphenyl)ethenyl]-1,3,5-trimethylbenzene
CID 10890406
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
ethyl-(4-methoxyphenyl)-oxo-(2,4,6-trimethylphenyl)imino-λ6-sulfane
CID 138965608
[3-methoxy-2-(4-methoxybenzoyl)-5-methylphenyl] acetate
CID 68984989
4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 743974
2,4,6-trimethyl-N-(1-phenylethylideneamino)benzenesulfonamide
CID 86180003
N-[1-[4-(4-methoxyphenyl)phenyl]ethylidene]hydroxylamine
CID 87865023
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073564
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 4100154

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide (CID 135072677) is (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide is COc1ccc(/C(C)=N/S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is YAPCDLDEZSZUAC-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-10-13(2)18(14(3)11-12)23(20,21)19-15(4)16-6-8-17(22-5)9-7-16/h6-11H,1-5H3/b19-15+.
What are the key properties of (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide?
(NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-methoxyphenyl)ethylidene]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 135072677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).