4-(2-ethoxyethylsulfonyl)-3-methylaniline

C11H17NO3S — CID 81192495

IUPAC4-(2-ethoxyethylsulfonyl)-3-methylaniline
SMILESCCOCCS(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C11H17NO3S/c1-3-15-6-7-16(13,14)11-5-4-10(12)8-9(11)2/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyOONMXRASKHIITG-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.39
Rot. Bonds5

About 4-(2-ethoxyethylsulfonyl)-3-methylaniline

4-(2-ethoxyethylsulfonyl)-3-methylaniline (PubChem CID 81192495) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(2-ethoxyethylsulfonyl)-3-methylaniline.

Molecular Properties

Compound Name4-(2-ethoxyethylsulfonyl)-3-methylaniline
PubChem CID81192495
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name4-(2-ethoxyethylsulfonyl)-3-methylaniline
SMILESCCOCCS(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C11H17NO3S/c1-3-15-6-7-16(13,14)11-5-4-10(12)8-9(11)2/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyOONMXRASKHIITG-UHFFFAOYSA-N
XLogP1.39
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
4-amino-N-(2-ethoxyethyl)-N,2-dimethylbenzenesulfonamide
CID 81053199
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
4-(2-ethoxyethylsulfonyl)-2-methylaniline
CID 81181513
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylsulfonyl)-3-methylaniline?
The IUPAC name of 4-(2-ethoxyethylsulfonyl)-3-methylaniline (CID 81192495) is 4-(2-ethoxyethylsulfonyl)-3-methylaniline.
What is the SMILES notation for 4-(2-ethoxyethylsulfonyl)-3-methylaniline?
The canonical SMILES for 4-(2-ethoxyethylsulfonyl)-3-methylaniline is CCOCCS(=O)(=O)c1ccc(N)cc1C.
What is the InChIKey of 4-(2-ethoxyethylsulfonyl)-3-methylaniline?
The InChIKey is OONMXRASKHIITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-3-15-6-7-16(13,14)11-5-4-10(12)8-9(11)2/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 4-(2-ethoxyethylsulfonyl)-3-methylaniline?
4-(2-ethoxyethylsulfonyl)-3-methylaniline has a molecular weight of 243.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylsulfonyl)-3-methylaniline is sourced from PubChem (CID 81192495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).