1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine

C11H15BrClNO2S — CID 107945285

IUPAC1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H15BrClNO2S/c1-17(15,16)4-2-3-11(14)8-5-9(12)7-10(13)6-8/h5-7,11H,2-4,14H2,1H3
InChIKeyFKSNFSBRUNGCNA-UHFFFAOYSA-N
MW340.67 g/mol
LogP2.93
Rot. Bonds5

About 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine

1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 107945285) has the molecular formula C11H15BrClNO2S and a molecular weight of 340.67 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine
PubChem CID107945285
Molecular FormulaC11H15BrClNO2S
Molecular Weight340.67 g/mol
Exact Mass338.97
IUPAC Name1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H15BrClNO2S/c1-17(15,16)4-2-3-11(14)8-5-9(12)7-10(13)6-8/h5-7,11H,2-4,14H2,1H3
InChIKeyFKSNFSBRUNGCNA-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-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
(1R)-1-(3-bromo-5-chlorophenyl)butan-1-amine
CID 130706946
3-amino-3-(3-bromo-5-chlorophenyl)propan-1-ol
CID 130002447
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-amine
CID 115821025
1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 115821022
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
CID 65095643
1-(3-bromo-5-chlorophenyl)-3-methylpentan-1-amine
CID 107945539
1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820927
1-(6-bromonaphthalen-2-yl)-4-ethylsulfonylbutan-1-amine
CID 104986238
(4S)-4-amino-4-(3,5-dibromophenyl)butan-1-ol
CID 171233582
(4R)-4-amino-4-(3,5-dibromophenyl)butan-1-ol
CID 171213954

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine (CID 107945285) is 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CCCC(N)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is FKSNFSBRUNGCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2S/c1-17(15,16)4-2-3-11(14)8-5-9(12)7-10(13)6-8/h5-7,11H,2-4,14H2,1H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine?
1-(3-bromo-5-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-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 107945285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).