2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline

C11H15BrINO2S — CID 113356624

IUPAC2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline
SMILESCCS(=O)(=O)CCCNc1cc(I)ccc1Br
InChIInChI=1S/C11H15BrINO2S/c1-2-17(15,16)7-3-6-14-11-8-9(13)4-5-10(11)12/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyCXGQYODXXISINT-UHFFFAOYSA-N
MW432.12 g/mol
LogP3.29
Rot. Bonds6

About 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline

2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline (PubChem CID 113356624) has the molecular formula C11H15BrINO2S and a molecular weight of 432.12 g/mol. Its IUPAC name is 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline.

Molecular Properties

Compound Name2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline
PubChem CID113356624
Molecular FormulaC11H15BrINO2S
Molecular Weight432.12 g/mol
Exact Mass430.91
IUPAC Name2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline
SMILESCCS(=O)(=O)CCCNc1cc(I)ccc1Br
InChIInChI=1S/C11H15BrINO2S/c1-2-17(15,16)7-3-6-14-11-8-9(13)4-5-10(11)12/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyCXGQYODXXISINT-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.12
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-ethyl-5-iodoaniline
CID 130498441
2-bromo-5-iodo-N-(2-methoxyethyl)aniline
CID 126975654
4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094187
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
2-bromo-5-iodo-N-(2-phenylethyl)aniline
CID 114258923
2-(2-bromo-5-iodoanilino)-N-(2-methylbutan-2-yl)acetamide
CID 113231069
N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
CID 65092780
1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114026984
2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-4-iodobenzene
CID 114261617
2,5-dibromo-N-decylaniline
CID 63492917
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
CID 115969674
N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline
CID 65092951

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline?
The IUPAC name of 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline (CID 113356624) is 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline.
What is the SMILES notation for 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline?
The canonical SMILES for 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline is CCS(=O)(=O)CCCNc1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline?
The InChIKey is CXGQYODXXISINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrINO2S/c1-2-17(15,16)7-3-6-14-11-8-9(13)4-5-10(11)12/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline?
2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline has a molecular weight of 432.12 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline is sourced from PubChem (CID 113356624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).