3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline

C13H21NO5S — CID 103416112

IUPAC3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
SMILESCOCCOCCCS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H21NO5S/c1-17-7-8-19-6-3-9-20(15,16)13-5-4-11(14)10-12(13)18-2/h4-5,10H,3,6-9,14H2,1-2H3
InChIKeyURIFLKADILPVGB-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.10
Rot. Bonds9

About 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline

3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline (PubChem CID 103416112) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
PubChem CID103416112
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
SMILESCOCCOCCCS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H21NO5S/c1-17-7-8-19-6-3-9-20(15,16)13-5-4-11(14)10-12(13)18-2/h4-5,10H,3,6-9,14H2,1-2H3
InChIKeyURIFLKADILPVGB-UHFFFAOYSA-N
XLogP1.10
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
2-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
5-amino-2-[2-(2-methoxyethoxy)ethoxy]benzenesulfonamide
CID 104560023
4-(cyclohexylmethylsulfonyl)-3-methoxyaniline
CID 81206561
2-(4-amino-2-methoxyphenyl)sulfonyl-N-methyl-N-propan-2-ylacetamide
CID 81206794

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline?
The IUPAC name of 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline (CID 103416112) is 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline.
What is the SMILES notation for 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline?
The canonical SMILES for 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline is COCCOCCCS(=O)(=O)c1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline?
The InChIKey is URIFLKADILPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-17-7-8-19-6-3-9-20(15,16)13-5-4-11(14)10-12(13)18-2/h4-5,10H,3,6-9,14H2,1-2H3.
What are the key properties of 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline?
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline has a molecular weight of 303.38 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline is sourced from PubChem (CID 103416112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).