1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

C13H19Cl2FN2O2S — CID 119977593

IUPAC1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(C)c(F)cc2Cl)C1.Cl
InChIInChI=1S/C13H18ClFN2O2S.ClH/c1-9-5-13(11(14)6-12(9)15)20(18,19)17-4-3-10(8-17)7-16-2;/h5-6,10,16H,3-4,7-8H2,1-2H3;1H
InChIKeyNXLJXZOEMBBECJ-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.44
Rot. Bonds4

About 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119977593) 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-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119977593
Molecular FormulaC13H19Cl2FN2O2S
Molecular Weight357.28 g/mol
Exact Mass356.05
IUPAC Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(C)c(F)cc2Cl)C1.Cl
InChIInChI=1S/C13H18ClFN2O2S.ClH/c1-9-5-13(11(14)6-12(9)15)20(18,19)17-4-3-10(8-17)7-16-2;/h5-6,10,16H,3-4,7-8H2,1-2H3;1H
InChIKeyNXLJXZOEMBBECJ-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
1-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977686
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 119977842
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977513
1-[1-(2-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120709661
1-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120894056
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119977593) is 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cc(C)c(F)cc2Cl)C1.Cl.
What is the InChIKey of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is NXLJXZOEMBBECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S.ClH/c1-9-5-13(11(14)6-12(9)15)20(18,19)17-4-3-10(8-17)7-16-2;/h5-6,10,16H,3-4,7-8H2,1-2H3;1H.
What are the key properties of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 357.28 g/mol, XLogP of 2.44, 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-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119977593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).