1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride

C13H20BrClN2O4S — CID 119959404

IUPAC1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCC(N)CC2)cc1Br.Cl
InChIInChI=1S/C13H19BrN2O4S.ClH/c1-19-11-8-12(20-2)13(7-10(11)14)21(17,18)16-5-3-9(15)4-6-16;/h7-9H,3-6,15H2,1-2H3;1H
InChIKeyHTUDUGQJAPNYNE-UHFFFAOYSA-N
MW415.74 g/mol
LogP2.00
Rot. Bonds4

About 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride

1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride (PubChem CID 119959404) has the molecular formula C13H20BrClN2O4S and a molecular weight of 415.74 g/mol. Its IUPAC name is 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
PubChem CID119959404
Molecular FormulaC13H20BrClN2O4S
Molecular Weight415.74 g/mol
Exact Mass414.00
IUPAC Name1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCOc1cc(OC)c(S(=O)(=O)N2CCC(N)CC2)cc1Br.Cl
InChIInChI=1S/C13H19BrN2O4S.ClH/c1-19-11-8-12(20-2)13(7-10(11)14)21(17,18)16-5-3-9(15)4-6-16;/h7-9H,3-6,15H2,1-2H3;1H
InChIKeyHTUDUGQJAPNYNE-UHFFFAOYSA-N
XLogP2.00
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.74
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride (CID 119959404) is 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride is COc1cc(OC)c(S(=O)(=O)N2CCC(N)CC2)cc1Br.Cl.
What is the InChIKey of 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride?
The InChIKey is HTUDUGQJAPNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S.ClH/c1-19-11-8-12(20-2)13(7-10(11)14)21(17,18)16-5-3-9(15)4-6-16;/h7-9H,3-6,15H2,1-2H3;1H.
What are the key properties of 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride?
1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride has a molecular weight of 415.74 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119959404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).