[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C15H20F2N2O3S — CID 119652178

IUPAC[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H20F2N2O3S/c1-18-9-13-3-2-8-19(13)14(20)12-6-4-11(5-7-12)10-23(21,22)15(16)17/h4-7,13,15,18H,2-3,8-10H2,1H3
InChIKeyQQNUOKREPXPJOA-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.65
Rot. Bonds6

About [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119652178) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119652178
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC Name[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H20F2N2O3S/c1-18-9-13-3-2-8-19(13)14(20)12-6-4-11(5-7-12)10-23(21,22)15(16)17/h4-7,13,15,18H,2-3,8-10H2,1H3
InChIKeyQQNUOKREPXPJOA-UHFFFAOYSA-N
XLogP1.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650091
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650528
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
N-[[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide;hydrochloride
CID 119649550
3-[[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 119649146
[4-(1,3-dithiolan-2-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650154
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119651900

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119652178) is [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1.
What is the InChIKey of [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QQNUOKREPXPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-18-9-13-3-2-8-19(13)14(20)12-6-4-11(5-7-12)10-23(21,22)15(16)17/h4-7,13,15,18H,2-3,8-10H2,1H3.
What are the key properties of [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 346.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119652178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).