3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline

C11H17FN2O2S — CID 114526905

IUPAC3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline
SMILESCN(C)CCCS(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C11H17FN2O2S/c1-14(2)4-3-5-17(15,16)11-7-9(12)6-10(13)8-11/h6-8H,3-5,13H2,1-2H3
InChIKeyJFMRMGAWWNNNDL-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.13
Rot. Bonds5

About 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline

3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline (PubChem CID 114526905) has the molecular formula C11H17FN2O2S and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline
PubChem CID114526905
Molecular FormulaC11H17FN2O2S
Molecular Weight260.33 g/mol
Exact Mass260.10
IUPAC Name3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline
SMILESCN(C)CCCS(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C11H17FN2O2S/c1-14(2)4-3-5-17(15,16)11-7-9(12)6-10(13)8-11/h6-8H,3-5,13H2,1-2H3
InChIKeyJFMRMGAWWNNNDL-UHFFFAOYSA-N
XLogP1.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
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

4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
CID 114526479
3-amino-N-[2-(dimethylamino)ethyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322704
3-fluoro-5-(methoxymethylsulfonyl)aniline
CID 81183461
3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81183113
3-amino-5-fluoro-N,N-dipropylbenzenesulfonamide
CID 63322122
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
3-(3-amino-5-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81182771
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
3-amino-N-ethyl-5-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 113468559
3-amino-N-ethyl-5-fluoro-N-propylbenzenesulfonamide
CID 63322173
3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 55205685
2-[(3-amino-5-fluorophenyl)sulfonyl-butylamino]acetamide
CID 63322009

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline?
The IUPAC name of 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline (CID 114526905) is 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline.
What is the SMILES notation for 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline?
The canonical SMILES for 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline is CN(C)CCCS(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline?
The InChIKey is JFMRMGAWWNNNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2S/c1-14(2)4-3-5-17(15,16)11-7-9(12)6-10(13)8-11/h6-8H,3-5,13H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline?
3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline has a molecular weight of 260.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline is sourced from PubChem (CID 114526905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).