[2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine

C14H22N2O4S — CID 103532632

IUPAC[2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
SMILESCOC1CN(S(=O)(=O)Cc2ccccc2CN)CC1OC
InChIInChI=1S/C14H22N2O4S/c1-19-13-8-16(9-14(13)20-2)21(17,18)10-12-6-4-3-5-11(12)7-15/h3-6,13-14H,7-10,15H2,1-2H3
InChIKeyMDSALHMKOKRRQI-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.32
Rot. Bonds6

About [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine

[2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine (PubChem CID 103532632) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
PubChem CID103532632
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name[2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
SMILESCOC1CN(S(=O)(=O)Cc2ccccc2CN)CC1OC
InChIInChI=1S/C14H22N2O4S/c1-19-13-8-16(9-14(13)20-2)21(17,18)10-12-6-4-3-5-11(12)7-15/h3-6,13-14H,7-10,15H2,1-2H3
InChIKeyMDSALHMKOKRRQI-UHFFFAOYSA-N
XLogP0.32
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-methylpiperidin-1-yl)sulfonylmethyl]phenyl]methanamine;hydrochloride
CID 71757298
[2-[(4,4-dimethylpiperidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 62937783
methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 166282028
2-[4-[[2-(aminomethyl)phenyl]methylsulfonyl]piperazin-1-yl]ethanol
CID 43579023
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
1-[2-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541531
1-[1-[[2-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62886268
1-[(2-chlorophenyl)methylsulfonyl]-3,5-dimethylpiperidine
CID 17257572
3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
CID 166248639
[2-(tert-butylsulfonylmethyl)phenyl]methanamine
CID 64697384
[2-(cyclopentylsulfonylmethyl)phenyl]methanamine
CID 64696628
1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110413068

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine?
The IUPAC name of [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine (CID 103532632) is [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine.
What is the SMILES notation for [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine?
The canonical SMILES for [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine is COC1CN(S(=O)(=O)Cc2ccccc2CN)CC1OC.
What is the InChIKey of [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine?
The InChIKey is MDSALHMKOKRRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-19-13-8-16(9-14(13)20-2)21(17,18)10-12-6-4-3-5-11(12)7-15/h3-6,13-14H,7-10,15H2,1-2H3.
What are the key properties of [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine?
[2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine has a molecular weight of 314.41 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine is sourced from PubChem (CID 103532632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).