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

C15H22N2O3S — CID 119651635

IUPAC(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CCCC2CNC)cc1
InChIInChI=1S/C15H22N2O3S/c1-3-21(19,20)14-8-6-12(7-9-14)15(18)17-10-4-5-13(17)11-16-2/h6-9,13,16H,3-5,10-11H2,1-2H3
InChIKeyWLDJOTQHAWHVNN-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.30
Rot. Bonds5

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

(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119651635) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119651635
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CCCC2CNC)cc1
InChIInChI=1S/C15H22N2O3S/c1-3-21(19,20)14-8-6-12(7-9-14)15(18)17-10-4-5-13(17)11-16-2/h6-9,13,16H,3-5,10-11H2,1-2H3
InChIKeyWLDJOTQHAWHVNN-UHFFFAOYSA-N
XLogP1.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.30
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-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119651900
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178
N-[[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide;hydrochloride
CID 119649550
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652101
[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
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119651080
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
4-(2-ethylpiperidine-1-carbonyl)-N-methylbenzenesulfonamide
CID 51218665

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119651635) is (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CCS(=O)(=O)c1ccc(C(=O)N2CCCC2CNC)cc1.
What is the InChIKey of (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WLDJOTQHAWHVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-21(19,20)14-8-6-12(7-9-14)15(18)17-10-4-5-13(17)11-16-2/h6-9,13,16H,3-5,10-11H2,1-2H3.
What are the key properties of (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 310.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119651635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).