[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C13H20Cl2N2O2S2 — CID 120777209

IUPAC[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCSc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2O2S2.ClH/c1-13(8-15)5-6-16(9-13)20(17,18)10-3-4-12(19-2)11(14)7-10;/h3-4,7H,5-6,8-9,15H2,1-2H3;1H
InChIKeyWNCBTGNGKYFRGY-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.84
Rot. Bonds4

About [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777209) has the molecular formula C13H20Cl2N2O2S2 and a molecular weight of 371.36 g/mol. Its IUPAC name is [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777209
Molecular FormulaC13H20Cl2N2O2S2
Molecular Weight371.36 g/mol
Exact Mass370.03
IUPAC Name[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCSc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2O2S2.ClH/c1-13(8-15)5-6-16(9-13)20(17,18)10-3-4-12(19-2)11(14)7-10;/h3-4,7H,5-6,8-9,15H2,1-2H3;1H
InChIKeyWNCBTGNGKYFRGY-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione;hydrochloride
CID 120777695
[3-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778301
[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777955
2-chloro-4-(4-ethyl-4-methylpiperidin-1-yl)sulfonylaniline
CID 115330063

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777209) is [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CSc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1Cl.Cl.
What is the InChIKey of [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is WNCBTGNGKYFRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S2.ClH/c1-13(8-15)5-6-16(9-13)20(17,18)10-3-4-12(19-2)11(14)7-10;/h3-4,7H,5-6,8-9,15H2,1-2H3;1H.
What are the key properties of [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 371.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).