4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline

C12H19NO4S — CID 81182090

IUPAC4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
SMILESCOCCOCCS(=O)(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H19NO4S/c1-10-9-11(3-4-12(10)13)18(14,15)8-7-17-6-5-16-2/h3-4,9H,5-8,13H2,1-2H3
InChIKeyJOIZDKIACUERLH-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.01
Rot. Bonds7

About 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline

4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline (PubChem CID 81182090) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
PubChem CID81182090
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
SMILESCOCCOCCS(=O)(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H19NO4S/c1-10-9-11(3-4-12(10)13)18(14,15)8-7-17-6-5-16-2/h3-4,9H,5-8,13H2,1-2H3
InChIKeyJOIZDKIACUERLH-UHFFFAOYSA-N
XLogP1.01
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyethylsulfonyl)-2-methylaniline
CID 81181513
4-(3-ethoxypropylsulfonyl)-2-methylaniline
CID 81182343
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132
4-[2-(3-methoxypropoxy)ethylsulfonyl]aniline
CID 103182208
3-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylpropanamide
CID 81182424
tert-butyl N-[2-[2-[2-[2-(4-amino-3-methoxyphenyl)sulfonylethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177247080
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
4-amino-3-methoxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81437876
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline (CID 81182090) is 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline is COCCOCCS(=O)(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline?
The InChIKey is JOIZDKIACUERLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-10-9-11(3-4-12(10)13)18(14,15)8-7-17-6-5-16-2/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline?
4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline has a molecular weight of 273.35 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline is sourced from PubChem (CID 81182090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).