1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine

C15H23BrN2O3S — CID 119974938

IUPAC1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(C)N)CC2)cc1Br
InChIInChI=1S/C15H23BrN2O3S/c1-3-21-15-5-4-13(10-14(15)16)22(19,20)18-8-6-12(7-9-18)11(2)17/h4-5,10-12H,3,6-9,17H2,1-2H3
InChIKeyDPTJGIPDLAEKKB-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.60
Rot. Bonds5

About 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine

1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine (PubChem CID 119974938) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
PubChem CID119974938
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Name1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(C)N)CC2)cc1Br
InChIInChI=1S/C15H23BrN2O3S/c1-3-21-15-5-4-13(10-14(15)16)22(19,20)18-8-6-12(7-9-18)11(2)17/h4-5,10-12H,3,6-9,17H2,1-2H3
InChIKeyDPTJGIPDLAEKKB-UHFFFAOYSA-N
XLogP2.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972110
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
1-[1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975042
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975104
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine (CID 119974938) is 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine is CCOc1ccc(S(=O)(=O)N2CCC(C(C)N)CC2)cc1Br.
What is the InChIKey of 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The InChIKey is DPTJGIPDLAEKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-3-21-15-5-4-13(10-14(15)16)22(19,20)18-8-6-12(7-9-18)11(2)17/h4-5,10-12H,3,6-9,17H2,1-2H3.
What are the key properties of 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine has a molecular weight of 391.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 119974938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).