[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C20H24N2O3S — CID 119652101

IUPAC[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H24N2O3S/c1-21-14-18-9-6-12-22(18)20(23)17-8-5-7-16(13-17)15-26(24,25)19-10-3-2-4-11-19/h2-5,7-8,10-11,13,18,21H,6,9,12,14-15H2,1H3
InChIKeyCFTOSCDJTIPXGC-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.48
Rot. Bonds6

About [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119652101) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119652101
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H24N2O3S/c1-21-14-18-9-6-12-22(18)20(23)17-8-5-7-16(13-17)15-26(24,25)19-10-3-2-4-11-19/h2-5,7-8,10-11,13,18,21H,6,9,12,14-15H2,1H3
InChIKeyCFTOSCDJTIPXGC-UHFFFAOYSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119650431
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 119650920
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757
3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 119649020
N-methyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-phenylbenzamide
CID 119650299
(3-hydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250409
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828071

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119652101) is [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CFTOSCDJTIPXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21-14-18-9-6-12-22(18)20(23)17-8-5-7-16(13-17)15-26(24,25)19-10-3-2-4-11-19/h2-5,7-8,10-11,13,18,21H,6,9,12,14-15H2,1H3.
What are the key properties of [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 372.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119652101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).