1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine

C15H23Br2NO2S — CID 115865316

IUPAC1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(=O)(=O)CC)c1cc(Br)ccc1Br
InChIInChI=1S/C15H23Br2NO2S/c1-3-9-18-15(6-5-10-21(19,20)4-2)13-11-12(16)7-8-14(13)17/h7-8,11,15,18H,3-6,9-10H2,1-2H3
InChIKeyDQRSPCAYYPUICL-UHFFFAOYSA-N
MW441.23 g/mol
LogP4.47
Rot. Bonds9

About 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine

1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine (PubChem CID 115865316) has the molecular formula C15H23Br2NO2S and a molecular weight of 441.23 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
PubChem CID115865316
Molecular FormulaC15H23Br2NO2S
Molecular Weight441.23 g/mol
Exact Mass438.98
IUPAC Name1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(=O)(=O)CC)c1cc(Br)ccc1Br
InChIInChI=1S/C15H23Br2NO2S/c1-3-9-18-15(6-5-10-21(19,20)4-2)13-11-12(16)7-8-14(13)17/h7-8,11,15,18H,3-6,9-10H2,1-2H3
InChIKeyDQRSPCAYYPUICL-UHFFFAOYSA-N
XLogP4.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024009
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 114894962
1-(2,4-dibromophenyl)-N-propylheptan-1-amine
CID 107945392
1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865190
4-ethylsulfonyl-1-(3-fluorophenyl)-N-propylbutan-1-amine
CID 65095394
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342
1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003992
1-(4-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848547
1-(4-bromo-2-methylphenyl)-N-propylpentan-1-amine
CID 115832820
1-(2,5-dibromophenyl)pentylhydrazine
CID 105293801
1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine (CID 115865316) is 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(=O)(=O)CC)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The InChIKey is DQRSPCAYYPUICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2S/c1-3-9-18-15(6-5-10-21(19,20)4-2)13-11-12(16)7-8-14(13)17/h7-8,11,15,18H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine has a molecular weight of 441.23 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 115865316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).