N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C15H24Cl2N2O2S2 — CID 120712006

IUPACN-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(SC)c(Cl)c2)CC1.Cl
InChIInChI=1S/C15H23ClN2O2S2.ClH/c1-3-17-11-12-6-8-18(9-7-12)22(19,20)13-4-5-15(21-2)14(16)10-13;/h4-5,10,12,17H,3,6-9,11H2,1-2H3;1H
InChIKeyBCEAPZQEIGCQFE-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.49
Rot. Bonds6

About N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 120712006) has the molecular formula C15H24Cl2N2O2S2 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID120712006
Molecular FormulaC15H24Cl2N2O2S2
Molecular Weight399.41 g/mol
Exact Mass398.07
IUPAC NameN-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(SC)c(Cl)c2)CC1.Cl
InChIInChI=1S/C15H23ClN2O2S2.ClH/c1-3-17-11-12-6-8-18(9-7-12)22(19,20)13-4-5-15(21-2)14(16)10-13;/h4-5,10,12,17H,3,6-9,11H2,1-2H3;1H
InChIKeyBCEAPZQEIGCQFE-UHFFFAOYSA-N
XLogP3.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
N-[4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide;hydrochloride
CID 119990495
N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990196
N-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120711972
5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119990661
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648
3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbenzamide
CID 119990219
N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 120712006) is N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2ccc(SC)c(Cl)c2)CC1.Cl.
What is the InChIKey of N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is BCEAPZQEIGCQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S2.ClH/c1-3-17-11-12-6-8-18(9-7-12)22(19,20)13-4-5-15(21-2)14(16)10-13;/h4-5,10,12,17H,3,6-9,11H2,1-2H3;1H.
What are the key properties of N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 399.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 120712006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).