1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride

C13H20Cl2N2O2S — CID 120583142

IUPAC1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(C)N)C2)c(Cl)c1.Cl
InChIInChI=1S/C13H19ClN2O2S.ClH/c1-9-3-4-13(12(14)7-9)19(17,18)16-6-5-11(8-16)10(2)15;/h3-4,7,10-11H,5-6,8,15H2,1-2H3;1H
InChIKeyCPTHHLJHKVISNR-UHFFFAOYSA-N
MW339.29 g/mol
LogP2.43
Rot. Bonds3

About 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride

1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (PubChem CID 120583142) has the molecular formula C13H20Cl2N2O2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
PubChem CID120583142
Molecular FormulaC13H20Cl2N2O2S
Molecular Weight339.29 g/mol
Exact Mass338.06
IUPAC Name1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(C)N)C2)c(Cl)c1.Cl
InChIInChI=1S/C13H19ClN2O2S.ClH/c1-9-3-4-13(12(14)7-9)19(17,18)16-6-5-11(8-16)10(2)15;/h3-4,7,10-11H,5-6,8,15H2,1-2H3;1H
InChIKeyCPTHHLJHKVISNR-UHFFFAOYSA-N
XLogP2.43
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
1-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
(3R)-1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962659
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868073
1-[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976185
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975012
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (CID 120583142) is 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC(C(C)N)C2)c(Cl)c1.Cl.
What is the InChIKey of 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The InChIKey is CPTHHLJHKVISNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S.ClH/c1-9-3-4-13(12(14)7-9)19(17,18)16-6-5-11(8-16)10(2)15;/h3-4,7,10-11H,5-6,8,15H2,1-2H3;1H.
What are the key properties of 1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride has a molecular weight of 339.29 g/mol, XLogP of 2.43, 3 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-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120583142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).