1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

C13H19Cl2FN2O2S — CID 119990950

IUPAC1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(C)c(F)cc1Cl.Cl
InChIInChI=1S/C13H18ClFN2O2S.ClH/c1-9-6-13(11(14)7-12(9)15)20(18,19)17-5-3-4-10(17)8-16-2;/h6-7,10,16H,3-5,8H2,1-2H3;1H
InChIKeyMPZWKVABUZKKTJ-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.58
Rot. Bonds4

About 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119990950) has the molecular formula C13H19Cl2FN2O2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID119990950
Molecular FormulaC13H19Cl2FN2O2S
Molecular Weight357.28 g/mol
Exact Mass356.05
IUPAC Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1cc(C)c(F)cc1Cl.Cl
InChIInChI=1S/C13H18ClFN2O2S.ClH/c1-9-6-13(11(14)7-12(9)15)20(18,19)17-5-3-4-10(17)8-16-2;/h6-7,10,16H,3-5,8H2,1-2H3;1H
InChIKeyMPZWKVABUZKKTJ-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 119990918
1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574941
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712181
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
N-methyl-1-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115316522
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169
3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 119990950) is 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1S(=O)(=O)c1cc(C)c(F)cc1Cl.Cl.
What is the InChIKey of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is MPZWKVABUZKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S.ClH/c1-9-6-13(11(14)7-12(9)15)20(18,19)17-5-3-4-10(17)8-16-2;/h6-7,10,16H,3-5,8H2,1-2H3;1H.
What are the key properties of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 357.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119990950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).