2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

C13H18F2N2O2S — CID 104973428

IUPAC2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESO=S(=O)(c1ccccc1NCC[C@@H]1CCCN1)C(F)F
InChIInChI=1S/C13H18F2N2O2S/c14-13(15)20(18,19)12-6-2-1-5-11(12)17-9-7-10-4-3-8-16-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2/t10-/m0/s1
InChIKeyJEWQIAQWOYMHLE-JTQLQIEISA-N
MW304.36 g/mol
LogP2.24
Rot. Bonds6

About 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline

2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (PubChem CID 104973428) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
PubChem CID104973428
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
SMILESO=S(=O)(c1ccccc1NCC[C@@H]1CCCN1)C(F)F
InChIInChI=1S/C13H18F2N2O2S/c14-13(15)20(18,19)12-6-2-1-5-11(12)17-9-7-10-4-3-8-16-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2/t10-/m0/s1
InChIKeyJEWQIAQWOYMHLE-JTQLQIEISA-N
XLogP2.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
2,4-difluoro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210125
2-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838
2-methoxy-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972561
2-(difluoromethylsulfonyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]aniline
CID 133300118
N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
CID 107844931
2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104982752
N,N-dimethyl-4-(2-pyrrolidin-2-ylethylamino)benzenesulfonamide
CID 114794395
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 56553419
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369
4-propylsulfonyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973347

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline (CID 104973428) is 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is O=S(=O)(c1ccccc1NCC[C@@H]1CCCN1)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
The InChIKey is JEWQIAQWOYMHLE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c14-13(15)20(18,19)12-6-2-1-5-11(12)17-9-7-10-4-3-8-16-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2/t10-/m0/s1.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline?
2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline has a molecular weight of 304.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline is sourced from PubChem (CID 104973428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).