3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline

C14H22N2O4S — CID 64570802

IUPAC3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline
SMILESCOCC1CCN(S(=O)(=O)CCOc2cccc(N)c2)C1
InChIInChI=1S/C14H22N2O4S/c1-19-11-12-5-6-16(10-12)21(17,18)8-7-20-14-4-2-3-13(15)9-14/h2-4,9,12H,5-8,10-11,15H2,1H3
InChIKeyGRSOBIIHOGMBCM-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.95
Rot. Bonds7

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

3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline (PubChem CID 64570802) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline.

Molecular Properties

Compound Name3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline
PubChem CID64570802
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline
SMILESCOCC1CCN(S(=O)(=O)CCOc2cccc(N)c2)C1
InChIInChI=1S/C14H22N2O4S/c1-19-11-12-5-6-16(10-12)21(17,18)8-7-20-14-4-2-3-13(15)9-14/h2-4,9,12H,5-8,10-11,15H2,1H3
InChIKeyGRSOBIIHOGMBCM-UHFFFAOYSA-N
XLogP0.95
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.95
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-methoxypyrrolidin-1-yl)sulfonylethoxy]aniline
CID 103530201
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
4-[2-(3-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66085634
2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethanamine
CID 64569912
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 64568412
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide
CID 131890746
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
(3R)-3-(methoxymethyl)pyrrolidine-1-sulfonamide
CID 96567876
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65206653

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline?
The IUPAC name of 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline (CID 64570802) is 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline.
What is the SMILES notation for 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline?
The canonical SMILES for 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline is COCC1CCN(S(=O)(=O)CCOc2cccc(N)c2)C1.
What is the InChIKey of 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline?
The InChIKey is GRSOBIIHOGMBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-19-11-12-5-6-16(10-12)21(17,18)8-7-20-14-4-2-3-13(15)9-14/h2-4,9,12H,5-8,10-11,15H2,1H3.
What are the key properties of 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline?
3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline has a molecular weight of 314.41 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethoxy]aniline is sourced from PubChem (CID 64570802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).