4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline

C16H19NO3S — CID 39436109

IUPAC4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline
SMILESCCc1cccc(OCCS(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C16H19NO3S/c1-2-13-4-3-5-15(12-13)20-10-11-21(18,19)16-8-6-14(17)7-9-16/h3-9,12H,2,10-11,17H2,1H3
InChIKeyHUTWMBZXFSDJSA-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.68
Rot. Bonds6

About 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline

4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline (PubChem CID 39436109) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline
PubChem CID39436109
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline
SMILESCCc1cccc(OCCS(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C16H19NO3S/c1-2-13-4-3-5-15(12-13)20-10-11-21(18,19)16-8-6-14(17)7-9-16/h3-9,12H,2,10-11,17H2,1H3
InChIKeyHUTWMBZXFSDJSA-UHFFFAOYSA-N
XLogP2.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
N-[2-(3-ethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113100033
4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
4-(3-ethylphenoxy)butanamide
CID 82040637
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
4-chloro-N-[2-(3-ethylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113100064
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone
CID 94780477
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline?
The IUPAC name of 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline (CID 39436109) is 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline?
The canonical SMILES for 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline is CCc1cccc(OCCS(=O)(=O)c2ccc(N)cc2)c1.
What is the InChIKey of 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline?
The InChIKey is HUTWMBZXFSDJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-13-4-3-5-15(12-13)20-10-11-21(18,19)16-8-6-14(17)7-9-16/h3-9,12H,2,10-11,17H2,1H3.
What are the key properties of 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline?
4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline has a molecular weight of 305.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethylphenoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 39436109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).