1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride

C14H21Cl3N2O2S — CID 119978430

IUPAC1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1.Cl
InChIInChI=1S/C14H20Cl2N2O2S.ClH/c1-17-9-11-5-7-18(8-6-11)21(19,20)10-12-13(15)3-2-4-14(12)16;/h2-4,11,17H,5-10H2,1H3;1H
InChIKeyMRCWWOPXPGUBSM-UHFFFAOYSA-N
MW387.76 g/mol
LogP3.18
Rot. Bonds5

About 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride

1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119978430) has the molecular formula C14H21Cl3N2O2S and a molecular weight of 387.76 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
PubChem CID119978430
Molecular FormulaC14H21Cl3N2O2S
Molecular Weight387.76 g/mol
Exact Mass386.04
IUPAC Name1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1.Cl
InChIInChI=1S/C14H20Cl2N2O2S.ClH/c1-17-9-11-5-7-18(8-6-11)21(19,20)10-12-13(15)3-2-4-14(12)16;/h2-4,11,17H,5-10H2,1H3;1H
InChIKeyMRCWWOPXPGUBSM-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]methanamine;hydrochloride
CID 119963921
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
1-[1-(2-chloro-6-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 120709783
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
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-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28579072
N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977852
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane
CID 50848099
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 43910264
N-[(4-chlorophenyl)methyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-methylpiperidine-4-carboxamide
CID 92679094

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride (CID 119978430) is 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1.Cl.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is MRCWWOPXPGUBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2S.ClH/c1-17-9-11-5-7-18(8-6-11)21(19,20)10-12-13(15)3-2-4-14(12)16;/h2-4,11,17H,5-10H2,1H3;1H.
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride?
1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 387.76 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119978430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).