1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride

C12H17Cl3N2O2S — CID 119959718

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H16Cl2N2O2S.ClH/c13-11-4-3-9(6-12(11)14)8-19(17,18)16-5-1-2-10(15)7-16;/h3-4,6,10H,1-2,5,7-8,15H2;1H
InChIKeyPGRGCJXIEXPNJS-UHFFFAOYSA-N
MW359.71 g/mol
LogP2.67
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride

1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride (PubChem CID 119959718) has the molecular formula C12H17Cl3N2O2S and a molecular weight of 359.71 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
PubChem CID119959718
Molecular FormulaC12H17Cl3N2O2S
Molecular Weight359.71 g/mol
Exact Mass358.01
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H16Cl2N2O2S.ClH/c13-11-4-3-9(6-12(11)14)8-19(17,18)16-5-1-2-10(15)7-16;/h3-4,6,10H,1-2,5,7-8,15H2;1H
InChIKeyPGRGCJXIEXPNJS-UHFFFAOYSA-N
XLogP2.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-3-amine
CID 97165359
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride
CID 167960398
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-2-yl]methanamine
CID 119969410
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665336
1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725
1-(pyridin-2-ylmethylsulfonyl)piperidin-3-amine
CID 71644242
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-3-carboxamide
CID 53282828
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 56581953

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride (CID 119959718) is 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride is Cl.NC1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
The InChIKey is PGRGCJXIEXPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2S.ClH/c13-11-4-3-9(6-12(11)14)8-19(17,18)16-5-1-2-10(15)7-16;/h3-4,6,10H,1-2,5,7-8,15H2;1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride?
1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride has a molecular weight of 359.71 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 119959718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).