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

C12H18N2O3S — CID 64570002

IUPAC4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C12H18N2O3S/c1-17-9-10-6-7-14(8-10)18(15,16)12-4-2-11(13)3-5-12/h2-5,10H,6-9,13H2,1H3
InChIKeyLJGZGBUPCSFCBA-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.93
Rot. Bonds4

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

4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline (PubChem CID 64570002) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
PubChem CID64570002
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C12H18N2O3S/c1-17-9-10-6-7-14(8-10)18(15,16)12-4-2-11(13)3-5-12/h2-5,10H,6-9,13H2,1H3
InChIKeyLJGZGBUPCSFCBA-UHFFFAOYSA-N
XLogP0.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 81438557
3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine
CID 64598667
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanol
CID 106589877
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 64568412
(3R)-3-(methoxymethyl)pyrrolidine-1-sulfonamide
CID 96567876
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
The IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline (CID 64570002) is 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline is COCC1CCN(S(=O)(=O)c2ccc(N)cc2)C1.
What is the InChIKey of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
The InChIKey is LJGZGBUPCSFCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-9-10-6-7-14(8-10)18(15,16)12-4-2-11(13)3-5-12/h2-5,10H,6-9,13H2,1H3.
What are the key properties of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline?
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline has a molecular weight of 270.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline is sourced from PubChem (CID 64570002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).