3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline

C12H18N2O2S — CID 127890904

IUPAC3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2cccc(N)c2)C1C
InChIInChI=1S/C12H18N2O2S/c1-9-6-7-14(10(9)2)17(15,16)12-5-3-4-11(13)8-12/h3-5,8-10H,6-7,13H2,1-2H3
InChIKeyOEPYTIBRKAQYOJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.69
Rot. Bonds2

About 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline

3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 127890904) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline
PubChem CID127890904
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2cccc(N)c2)C1C
InChIInChI=1S/C12H18N2O2S/c1-9-6-7-14(10(9)2)17(15,16)12-5-3-4-11(13)8-12/h3-5,8-10H,6-7,13H2,1-2H3
InChIKeyOEPYTIBRKAQYOJ-UHFFFAOYSA-N
XLogP1.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62332456
3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 60973434
3-[(2S)-2-methylpyrrolidin-1-yl]sulfonylaniline
CID 93391248
3-(4-methylpiperidin-1-yl)sulfonylaniline
CID 3170436
1-(3-aminophenyl)sulfonylpyrrolidin-3-ol
CID 62917852
1-[3-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 62124169
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
[1-(3-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783770
3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383927
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
1-[3-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]propan-1-ol
CID 62124171
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline (CID 127890904) is 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline is CC1CCN(S(=O)(=O)c2cccc(N)c2)C1C.
What is the InChIKey of 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is OEPYTIBRKAQYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-6-7-14(10(9)2)17(15,16)12-5-3-4-11(13)8-12/h3-5,8-10H,6-7,13H2,1-2H3.
What are the key properties of 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline?
3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 254.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 127890904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).