[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C14H19ClF2N2O3S — CID 119650091

IUPAC[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(S(=O)(=O)C(F)F)cc1.Cl
InChIInChI=1S/C14H18F2N2O3S.ClH/c1-17-9-11-3-2-8-18(11)13(19)10-4-6-12(7-5-10)22(20,21)14(15)16;/h4-7,11,14,17H,2-3,8-9H2,1H3;1H
InChIKeyLLFRJWMKZOLZBG-UHFFFAOYSA-N
MW368.83 g/mol
LogP1.93
Rot. Bonds5

About [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119650091) has the molecular formula C14H19ClF2N2O3S and a molecular weight of 368.83 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119650091
Molecular FormulaC14H19ClF2N2O3S
Molecular Weight368.83 g/mol
Exact Mass368.08
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(S(=O)(=O)C(F)F)cc1.Cl
InChIInChI=1S/C14H18F2N2O3S.ClH/c1-17-9-11-3-2-8-18(11)13(19)10-4-6-12(7-5-10)22(20,21)14(15)16;/h4-7,11,14,17H,2-3,8-9H2,1H3;1H
InChIKeyLLFRJWMKZOLZBG-UHFFFAOYSA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178
(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
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119651900
N-[[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide;hydrochloride
CID 119649550
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
[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-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone;hydrochloride
CID 119652316
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119651080

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119650091) is [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1ccc(S(=O)(=O)C(F)F)cc1.Cl.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is LLFRJWMKZOLZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3S.ClH/c1-17-9-11-3-2-8-18(11)13(19)10-4-6-12(7-5-10)22(20,21)14(15)16;/h4-7,11,14,17H,2-3,8-9H2,1H3;1H.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 368.83 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119650091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).