3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline

C11H14F2N2O2S — CID 65020777

IUPAC3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2cc(N)cc(F)c2F)C1
InChIInChI=1S/C11H14F2N2O2S/c1-7-2-3-15(6-7)18(16,17)10-5-8(14)4-9(12)11(10)13/h4-5,7H,2-3,6,14H2,1H3
InChIKeyOXHYWVBNOFRANQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.58
Rot. Bonds2

About 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline

3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 65020777) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
PubChem CID65020777
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1CCN(S(=O)(=O)c2cc(N)cc(F)c2F)C1
InChIInChI=1S/C11H14F2N2O2S/c1-7-2-3-15(6-7)18(16,17)10-5-8(14)4-9(12)11(10)13/h4-5,7H,2-3,6,14H2,1H3
InChIKeyOXHYWVBNOFRANQ-UHFFFAOYSA-N
XLogP1.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.58
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

1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796776
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
CID 65022076
1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79896400
3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 65022667
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407733
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 103530274
2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227010
1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpiperidin-4-ol
CID 79897067
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
1-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylpyrazol-3-amine
CID 61225373

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline (CID 65020777) is 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline is CC1CCN(S(=O)(=O)c2cc(N)cc(F)c2F)C1.
What is the InChIKey of 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is OXHYWVBNOFRANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-7-2-3-15(6-7)18(16,17)10-5-8(14)4-9(12)11(10)13/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline?
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 276.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 65020777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).