1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine

C14H22FN3O2S — CID 79179850

IUPAC1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCCN1S(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-17(2)10-12-4-3-7-18(12)21(19,20)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,3-4,7,9-10,16H2,1-2H3
InChIKeyJHWDWPMJAHWRRP-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.00
Rot. Bonds5

About 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine

1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 79179850) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
PubChem CID79179850
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCCN1S(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C14H22FN3O2S/c1-17(2)10-12-4-3-7-18(12)21(19,20)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,3-4,7,9-10,16H2,1-2H3
InChIKeyJHWDWPMJAHWRRP-UHFFFAOYSA-N
XLogP1.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
CID 62885550
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
CID 106491736
1-[1-[4-(aminomethyl)-2-fluorophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62885527
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
[4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 79189556
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
1-[4-(2-ethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79179008
[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124695565
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine (CID 79179850) is 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine is CN(C)CC1CCCN1S(=O)(=O)c1ccc(CN)cc1F.
What is the InChIKey of 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is JHWDWPMJAHWRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-17(2)10-12-4-3-7-18(12)21(19,20)14-6-5-11(9-16)8-13(14)15/h5-6,8,12H,3-4,7,9-10,16H2,1-2H3.
What are the key properties of 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 315.41 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 79179850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).