3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline

C12H17FN2O3S — CID 103530274

IUPAC3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
SMILESCOC1CCN(S(=O)(=O)c2cc(N)cc(F)c2C)C1
InChIInChI=1S/C12H17FN2O3S/c1-8-11(13)5-9(14)6-12(8)19(16,17)15-4-3-10(7-15)18-2/h5-6,10H,3-4,7,14H2,1-2H3
InChIKeyYJKYEWIIEYWAMH-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.13
Rot. Bonds3

About 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline

3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline (PubChem CID 103530274) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline.

Molecular Properties

Compound Name3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
PubChem CID103530274
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
SMILESCOC1CCN(S(=O)(=O)c2cc(N)cc(F)c2C)C1
InChIInChI=1S/C12H17FN2O3S/c1-8-11(13)5-9(14)6-12(8)19(16,17)15-4-3-10(7-15)18-2/h5-6,10H,3-4,7,14H2,1-2H3
InChIKeyYJKYEWIIEYWAMH-UHFFFAOYSA-N
XLogP1.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.13
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

1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79896400
1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpiperidin-4-ol
CID 79897067
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
CID 79896386
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
[3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]methanamine
CID 103541381
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 103531357
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
3-(3-methoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 102955371
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline?
The IUPAC name of 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline (CID 103530274) is 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline.
What is the SMILES notation for 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline?
The canonical SMILES for 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline is COC1CCN(S(=O)(=O)c2cc(N)cc(F)c2C)C1.
What is the InChIKey of 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline?
The InChIKey is YJKYEWIIEYWAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8-11(13)5-9(14)6-12(8)19(16,17)15-4-3-10(7-15)18-2/h5-6,10H,3-4,7,14H2,1-2H3.
What are the key properties of 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline?
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline has a molecular weight of 288.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline is sourced from PubChem (CID 103530274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).