3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline

C11H14F2N2O2S — CID 138986657

IUPAC3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C11H14F2N2O2S/c1-8-2-3-9(14)6-10(8)18(16,17)15-5-4-11(12,13)7-15/h2-3,6H,4-5,7,14H2,1H3
InChIKeyOYASZERANMLNBO-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.61
Rot. Bonds2

About 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline

3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline (PubChem CID 138986657) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
PubChem CID138986657
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCC(F)(F)C1
InChIInChI=1S/C11H14F2N2O2S/c1-8-2-3-9(14)6-10(8)18(16,17)15-5-4-11(12,13)7-15/h2-3,6H,4-5,7,14H2,1H3
InChIKeyOYASZERANMLNBO-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
3-[5-(3,3-difluoropiperidin-1-yl)sulfonyl-2,4-dimethylphenyl]pyridin-4-amine
CID 171915077
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline
CID 68628704
1-(5-amino-2,3-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096527
1-(5-amino-2-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81460569
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 43093346
4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126173
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline (CID 138986657) is 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)N1CCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline?
The InChIKey is OYASZERANMLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-8-2-3-9(14)6-10(8)18(16,17)15-5-4-11(12,13)7-15/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline?
3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline has a molecular weight of 276.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline is sourced from PubChem (CID 138986657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).