1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine

C14H21BrN2O3S — CID 119974856

IUPAC1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCC(C(C)N)CC2)c1
InChIInChI=1S/C14H21BrN2O3S/c1-10(16)11-5-7-17(8-6-11)21(18,19)14-9-12(20-2)3-4-13(14)15/h3-4,9-11H,5-8,16H2,1-2H3
InChIKeyVCBHQCUBBVCUDZ-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.21
Rot. Bonds4

About 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine

1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine (PubChem CID 119974856) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
PubChem CID119974856
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCC(C(C)N)CC2)c1
InChIInChI=1S/C14H21BrN2O3S/c1-10(16)11-5-7-17(8-6-11)21(18,19)14-9-12(20-2)3-4-13(14)15/h3-4,9-11H,5-8,16H2,1-2H3
InChIKeyVCBHQCUBBVCUDZ-UHFFFAOYSA-N
XLogP2.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974773
[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963828
1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980054
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974814
[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688419
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
1-[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120709083
1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974938
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 120709113
1-[1-(4-methoxyphenyl)piperidin-4-yl]ethanamine
CID 139509898
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120709112
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975012

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine (CID 119974856) is 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine is COc1ccc(Br)c(S(=O)(=O)N2CCC(C(C)N)CC2)c1.
What is the InChIKey of 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The InChIKey is VCBHQCUBBVCUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10(16)11-5-7-17(8-6-11)21(18,19)14-9-12(20-2)3-4-13(14)15/h3-4,9-11H,5-8,16H2,1-2H3.
What are the key properties of 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine has a molecular weight of 377.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 119974856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).