1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine

C11H15BrClNO2S — CID 115820284

IUPAC1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H15BrClNO2S/c1-17(15,16)6-2-3-11(14)9-7-8(12)4-5-10(9)13/h4-5,7,11H,2-3,6,14H2,1H3
InChIKeyIWPDCSKPPHEEJK-UHFFFAOYSA-N
MW340.67 g/mol
LogP2.93
Rot. Bonds5

About 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine

1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 115820284) has the molecular formula C11H15BrClNO2S and a molecular weight of 340.67 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
PubChem CID115820284
Molecular FormulaC11H15BrClNO2S
Molecular Weight340.67 g/mol
Exact Mass338.97
IUPAC Name1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H15BrClNO2S/c1-17(15,16)6-2-3-11(14)9-7-8(12)4-5-10(9)13/h4-5,7,11H,2-3,6,14H2,1H3
InChIKeyIWPDCSKPPHEEJK-UHFFFAOYSA-N
XLogP2.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780199
1-(2,3-dichlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820999
3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 84711249
(3R)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 130740189
1-(5-bromo-2-chlorophenyl)propan-1-amine
CID 83988605
1-(5-bromo-2-chlorophenyl)-4,4-dimethylpentan-1-amine
CID 115849776
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
CID 171223578
(1R)-1-(5-bromo-2-chlorophenyl)propan-1-amine;hydrochloride
CID 171203975
1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine
CID 115859145
1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 107945285
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 114905996
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-amine
CID 115821025

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine (CID 115820284) is 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CCCC(N)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is IWPDCSKPPHEEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2S/c1-17(15,16)6-2-3-11(14)9-7-8(12)4-5-10(9)13/h4-5,7,11H,2-3,6,14H2,1H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine?
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 340.67 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).