2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline

C11H14F2N2O2S — CID 165416493

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(N)c1
InChIInChI=1S/C11H14F2N2O2S/c1-18(16,17)8-2-3-10(9(14)6-8)15-5-4-11(12,13)7-15/h2-3,6H,4-5,7,14H2,1H3
InChIKeySRHQEWYUMQKISF-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.52
Rot. Bonds2

About 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline

2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline (PubChem CID 165416493) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline
PubChem CID165416493
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(N)c1
InChIInChI=1S/C11H14F2N2O2S/c1-18(16,17)8-2-3-10(9(14)6-8)15-5-4-11(12,13)7-15/h2-3,6H,4-5,7,14H2,1H3
InChIKeySRHQEWYUMQKISF-UHFFFAOYSA-N
XLogP1.52
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.52
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

5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline
CID 54975253
(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 166594144
2-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethoxy)aniline
CID 171121686
5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline
CID 43447932
2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888267
1-(2-amino-4-sulfamoylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317628
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
CID 55152193
2-(3,3-difluoropyrrolidin-1-yl)-4-(2-methylpropoxy)aniline
CID 139210609
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352
4-(3,3-difluoropyrrolidin-1-yl)-3-(2-methylpropoxy)aniline
CID 139036252

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline (CID 165416493) is 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(N)c1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline?
The InChIKey is SRHQEWYUMQKISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-18(16,17)8-2-3-10(9(14)6-8)15-5-4-11(12,13)7-15/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline?
2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline has a molecular weight of 276.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-5-methylsulfonylaniline is sourced from PubChem (CID 165416493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).