2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline

C13H20N2O4S — CID 81438557

IUPAC2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)c(OC)c2)C1
InChIInChI=1S/C13H20N2O4S/c1-18-9-10-5-6-15(8-10)20(16,17)11-3-4-12(14)13(7-11)19-2/h3-4,7,10H,5-6,8-9,14H2,1-2H3
InChIKeyKDVVVROFXIPUKA-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.93
Rot. Bonds5

About 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline

2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline (PubChem CID 81438557) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
PubChem CID81438557
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)c(OC)c2)C1
InChIInChI=1S/C13H20N2O4S/c1-18-9-10-5-6-15(8-10)20(16,17)11-3-4-12(14)13(7-11)19-2/h3-4,7,10H,5-6,8-9,14H2,1-2H3
InChIKeyKDVVVROFXIPUKA-UHFFFAOYSA-N
XLogP0.93
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.93
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

[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894
1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106667237
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine
CID 64598667

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
The IUPAC name of 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline (CID 81438557) is 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline.
What is the SMILES notation for 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
The canonical SMILES for 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline is COCC1CCN(S(=O)(=O)c2ccc(N)c(OC)c2)C1.
What is the InChIKey of 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
The InChIKey is KDVVVROFXIPUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-18-9-10-5-6-15(8-10)20(16,17)11-3-4-12(14)13(7-11)19-2/h3-4,7,10H,5-6,8-9,14H2,1-2H3.
What are the key properties of 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline has a molecular weight of 300.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline is sourced from PubChem (CID 81438557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).