4-ethylsulfonyl-3-methoxyaniline

C9H13NO3S — CID 81207779

IUPAC4-ethylsulfonyl-3-methoxyaniline
SMILESCCS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C9H13NO3S/c1-3-14(11,12)9-5-4-7(10)6-8(9)13-2/h4-6H,3,10H2,1-2H3
InChIKeyHJHPLCNOWGJQCR-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.07
Rot. Bonds3

About 4-ethylsulfonyl-3-methoxyaniline

4-ethylsulfonyl-3-methoxyaniline (PubChem CID 81207779) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-methoxyaniline.

Molecular Properties

Compound Name4-ethylsulfonyl-3-methoxyaniline
PubChem CID81207779
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-ethylsulfonyl-3-methoxyaniline
SMILESCCS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C9H13NO3S/c1-3-14(11,12)9-5-4-7(10)6-8(9)13-2/h4-6H,3,10H2,1-2H3
InChIKeyHJHPLCNOWGJQCR-UHFFFAOYSA-N
XLogP1.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.07
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-hexylsulfonyl-3-methoxyaniline
CID 81206633
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
CID 81206714
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
4-(cyclohexylmethylsulfonyl)-3-methoxyaniline
CID 81206561
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
2-(4-amino-2-methoxyphenyl)sulfonyl-N-methyl-N-propan-2-ylacetamide
CID 81206794
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3-methoxyaniline?
The IUPAC name of 4-ethylsulfonyl-3-methoxyaniline (CID 81207779) is 4-ethylsulfonyl-3-methoxyaniline.
What is the SMILES notation for 4-ethylsulfonyl-3-methoxyaniline?
The canonical SMILES for 4-ethylsulfonyl-3-methoxyaniline is CCS(=O)(=O)c1ccc(N)cc1OC.
What is the InChIKey of 4-ethylsulfonyl-3-methoxyaniline?
The InChIKey is HJHPLCNOWGJQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-3-14(11,12)9-5-4-7(10)6-8(9)13-2/h4-6H,3,10H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-3-methoxyaniline?
4-ethylsulfonyl-3-methoxyaniline has a molecular weight of 215.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-methoxyaniline is sourced from PubChem (CID 81207779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).