2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline

C13H21NO5S — CID 103401034

IUPAC2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline
SMILESCOCCOCCCOc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21NO5S/c1-17-9-10-18-7-4-8-19-11-5-3-6-12(13(11)14)20(2,15)16/h3,5-6H,4,7-10,14H2,1-2H3
InChIKeyNIBJGFIWQHDTSG-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.10
Rot. Bonds9

About 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline

2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline (PubChem CID 103401034) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline
PubChem CID103401034
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline
SMILESCOCCOCCCOc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21NO5S/c1-17-9-10-18-7-4-8-19-11-5-3-6-12(13(11)14)20(2,15)16/h3,5-6H,4,7-10,14H2,1-2H3
InChIKeyNIBJGFIWQHDTSG-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

2-[2-(2-methylpropoxy)ethoxy]-6-methylsulfonylaniline
CID 106446807
2-methylsulfonyl-6-(3,3,3-trifluoropropoxy)aniline
CID 82954574
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
4-[2-(3-methoxypropoxy)ethoxy]-2,3-dimethylbenzenesulfonamide
CID 103180943
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103400825
2-(3-methoxypropoxy)ethyl 2-amino-3-methoxybenzoate
CID 103179310
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
2-amino-3-[2-(diethylamino)ethoxy]benzenesulfonamide
CID 112675117
1-[2-(3-methoxypropoxy)ethoxy]naphthalene
CID 103184395

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline?
The IUPAC name of 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline (CID 103401034) is 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline is COCCOCCCOc1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline?
The InChIKey is NIBJGFIWQHDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-17-9-10-18-7-4-8-19-11-5-3-6-12(13(11)14)20(2,15)16/h3,5-6H,4,7-10,14H2,1-2H3.
What are the key properties of 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline?
2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline 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 2-[3-(2-methoxyethoxy)propoxy]-6-methylsulfonylaniline is sourced from PubChem (CID 103401034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).