1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine

C13H18BrClN2O2S — CID 120710836

IUPAC1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H18BrClN2O2S/c1-9(16)10-3-2-6-17(8-10)20(18,19)13-5-4-11(15)7-12(13)14/h4-5,7,9-10H,2-3,6,8,16H2,1H3
InChIKeyCVSWZSFFPNCLRB-UHFFFAOYSA-N
MW381.72 g/mol
LogP2.85
Rot. Bonds3

About 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine

1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 120710836) has the molecular formula C13H18BrClN2O2S and a molecular weight of 381.72 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID120710836
Molecular FormulaC13H18BrClN2O2S
Molecular Weight381.72 g/mol
Exact Mass380.00
IUPAC Name1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H18BrClN2O2S/c1-9(16)10-3-2-6-17(8-10)20(18,19)13-5-4-11(15)7-12(13)14/h4-5,7,9-10H,2-3,6,8,16H2,1H3
InChIKeyCVSWZSFFPNCLRB-UHFFFAOYSA-N
XLogP2.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984491
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710914
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 80578318
1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984212
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine (CID 120710836) is 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine is CC(N)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2Br)C1.
What is the InChIKey of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is CVSWZSFFPNCLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S/c1-9(16)10-3-2-6-17(8-10)20(18,19)13-5-4-11(15)7-12(13)14/h4-5,7,9-10H,2-3,6,8,16H2,1H3.
What are the key properties of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine?
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 381.72 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 120710836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).