2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde

C14H21NO5S — CID 173118865

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC=O)c(C)c1
InChIInChI=1S/C14H21NO5S/c1-11-8-13(19-3)9-12(2)14(11)21(17,18)10-15-4-6-20-7-5-16/h5,8-9,15H,4,6-7,10H2,1-3H3
InChIKeyNYTVOCIJFSURJK-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.85
Rot. Bonds9

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde (PubChem CID 173118865) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde
PubChem CID173118865
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC=O)c(C)c1
InChIInChI=1S/C14H21NO5S/c1-11-8-13(19-3)9-12(2)14(11)21(17,18)10-15-4-6-20-7-5-16/h5,8-9,15H,4,6-7,10H2,1-3H3
InChIKeyNYTVOCIJFSURJK-UHFFFAOYSA-N
XLogP0.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate
CID 90815536
2-[2-[(4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid
CID 66703328
tert-butyl-[3-(4-methoxy-2,6-dimethylphenyl)sulfonylpropoxy]-dimethylsilane
CID 69222386
N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide
CID 68883226
2-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]acetic acid
CID 69317768
chloro-(4-methoxy-2,6-dimethylphenyl)-methylidene-oxo-λ6-sulfane
CID 59505386
N,N-diethyl-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 60754894
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 59401672
4-methoxy-2,6-dimethyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 47173285
N-[(1-hydroxycyclobutyl)methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115753994
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487
N-(5-ethyl-1H-pyrazol-3-yl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115750892

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde (CID 173118865) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde is COc1cc(C)c(S(=O)(=O)CNCCOCC=O)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde?
The InChIKey is NYTVOCIJFSURJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11-8-13(19-3)9-12(2)14(11)21(17,18)10-15-4-6-20-7-5-16/h5,8-9,15H,4,6-7,10H2,1-3H3.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde has a molecular weight of 315.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde is sourced from PubChem (CID 173118865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).