(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine

C15H22BrNO3S — CID 102946952

IUPAC(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Br)cc1OC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-10(17)14-7-6-11(16)8-15(14)20-12-4-3-5-13(9-12)21(2,18)19/h6-8,10,12-13H,3-5,9,17H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyDDWLXQLMKLXUME-PKSQDBQZSA-N
MW376.32 g/mol
LogP3.20
Rot. Bonds4

About (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine

(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine (PubChem CID 102946952) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
PubChem CID102946952
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Br)cc1OC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-10(17)14-7-6-11(16)8-15(14)20-12-4-3-5-13(9-12)21(2,18)19/h6-8,10,12-13H,3-5,9,17H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyDDWLXQLMKLXUME-PKSQDBQZSA-N
XLogP3.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-cyclopentyloxyphenyl)ethanamine
CID 82975923
(1S)-1-[4-bromo-2-(3-methoxycyclohexyl)oxyphenyl]ethanamine
CID 102946940
(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 105014385
(1S)-1-(5-bromo-2-cycloheptyloxyphenyl)ethanamine
CID 82926734
1-(5-bromo-2-cyclohexyloxyphenyl)ethanamine
CID 62369537
1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
CID 81332358
(4-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822026
5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 115297907
5-amino-2-(3-methylsulfonylcyclohexyl)oxybenzamide
CID 106956107
1-[4-bromo-2-(2-cyclobutylethoxy)phenyl]ethanamine
CID 114157575
(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 82703710
1-[4-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]ethanamine
CID 102946379

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine (CID 102946952) is (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine is C[C@H](N)c1ccc(Br)cc1OC1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine?
The InChIKey is DDWLXQLMKLXUME-PKSQDBQZSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-10(17)14-7-6-11(16)8-15(14)20-12-4-3-5-13(9-12)21(2,18)19/h6-8,10,12-13H,3-5,9,17H2,1-2H3/t10-,12?,13?/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine?
(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine has a molecular weight of 376.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine is sourced from PubChem (CID 102946952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).