3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline

C13H20N2O4S — CID 103530201

IUPAC3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline
SMILESCOC1CCN(S(=O)(=O)CCOc2cccc(N)c2)C1
InChIInChI=1S/C13H20N2O4S/c1-18-13-5-6-15(10-13)20(16,17)8-7-19-12-4-2-3-11(14)9-12/h2-4,9,13H,5-8,10,14H2,1H3
InChIKeyZLTZHRXZGRQISW-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.70
Rot. Bonds6

About 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline

3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline (PubChem CID 103530201) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline.

Molecular Properties

Compound Name3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline
PubChem CID103530201
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline
SMILESCOC1CCN(S(=O)(=O)CCOc2cccc(N)c2)C1
InChIInChI=1S/C13H20N2O4S/c1-18-13-5-6-15(10-13)20(16,17)8-7-19-12-4-2-3-11(14)9-12/h2-4,9,13H,5-8,10,14H2,1H3
InChIKeyZLTZHRXZGRQISW-UHFFFAOYSA-N
XLogP0.70
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline
CID 64570802
4-[2-(3-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66085634
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921
3-(3-methoxypyrrolidin-1-yl)sulfonylpropan-1-amine
CID 103532634
3-methyl-6-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]oxypyridazine
CID 91627446
2-[4-(3-methoxypyrrolidin-1-yl)sulfonylphenoxy]ethanamine
CID 103541412
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
3-[(3S)-1-(2-methylsulfonylethylsulfonyl)pyrrolidin-3-yl]oxypyridine
CID 129325414
1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
CID 82182930
1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541193
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
CID 172622042
2-(3-aminophenoxy)-N-[(2-methylcyclopentyl)methyl]ethanesulfonamide
CID 107416406

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline?
The IUPAC name of 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline (CID 103530201) is 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline.
What is the SMILES notation for 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline?
The canonical SMILES for 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline is COC1CCN(S(=O)(=O)CCOc2cccc(N)c2)C1.
What is the InChIKey of 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline?
The InChIKey is ZLTZHRXZGRQISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-18-13-5-6-15(10-13)20(16,17)8-7-19-12-4-2-3-11(14)9-12/h2-4,9,13H,5-8,10,14H2,1H3.
What are the key properties of 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline?
3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline has a molecular weight of 300.38 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline is sourced from PubChem (CID 103530201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).