2-iodo-N-(2-methylsulfonylethyl)aniline

C9H12INO2S — CID 60917001

IUPAC2-iodo-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccccc1I
InChIInChI=1S/C9H12INO2S/c1-14(12,13)7-6-11-9-5-3-2-4-8(9)10/h2-5,11H,6-7H2,1H3
InChIKeyXLJJJWKUXYTASU-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.75
Rot. Bonds4

About 2-iodo-N-(2-methylsulfonylethyl)aniline

2-iodo-N-(2-methylsulfonylethyl)aniline (PubChem CID 60917001) has the molecular formula C9H12INO2S and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-iodo-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name2-iodo-N-(2-methylsulfonylethyl)aniline
PubChem CID60917001
Molecular FormulaC9H12INO2S
Molecular Weight325.17 g/mol
Exact Mass324.96
IUPAC Name2-iodo-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccccc1I
InChIInChI=1S/C9H12INO2S/c1-14(12,13)7-6-11-9-5-3-2-4-8(9)10/h2-5,11H,6-7H2,1H3
InChIKeyXLJJJWKUXYTASU-UHFFFAOYSA-N
XLogP1.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 2-iodo-N-(2-methylsulfonylethyl)aniline (CID 60917001) is 2-iodo-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 2-iodo-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 2-iodo-N-(2-methylsulfonylethyl)aniline is CS(=O)(=O)CCNc1ccccc1I.
What is the InChIKey of 2-iodo-N-(2-methylsulfonylethyl)aniline?
The InChIKey is XLJJJWKUXYTASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO2S/c1-14(12,13)7-6-11-9-5-3-2-4-8(9)10/h2-5,11H,6-7H2,1H3.
What are the key properties of 2-iodo-N-(2-methylsulfonylethyl)aniline?
2-iodo-N-(2-methylsulfonylethyl)aniline has a molecular weight of 325.17 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 60917001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).