3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile

C12H15IN2O3S — CID 65094163

IUPAC3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
SMILESCCS(=O)(=O)CCCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H15IN2O3S/c1-2-19(16,17)5-3-4-18-12-10(13)6-9(8-14)7-11(12)15/h6-7H,2-5,15H2,1H3
InChIKeyDHHDGGLBFWOKLX-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.95
Rot. Bonds6

About 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile

3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile (PubChem CID 65094163) has the molecular formula C12H15IN2O3S and a molecular weight of 394.23 g/mol. Its IUPAC name is 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
PubChem CID65094163
Molecular FormulaC12H15IN2O3S
Molecular Weight394.23 g/mol
Exact Mass393.98
IUPAC Name3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
SMILESCCS(=O)(=O)CCCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H15IN2O3S/c1-2-19(16,17)5-3-4-18-12-10(13)6-9(8-14)7-11(12)15/h6-7H,2-5,15H2,1H3
InChIKeyDHHDGGLBFWOKLX-UHFFFAOYSA-N
XLogP1.95
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile?
The IUPAC name of 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile (CID 65094163) is 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile.
What is the SMILES notation for 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile?
The canonical SMILES for 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile is CCS(=O)(=O)CCCOc1c(N)cc(C#N)cc1I.
What is the InChIKey of 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile?
The InChIKey is DHHDGGLBFWOKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3S/c1-2-19(16,17)5-3-4-18-12-10(13)6-9(8-14)7-11(12)15/h6-7H,2-5,15H2,1H3.
What are the key properties of 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile?
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile has a molecular weight of 394.23 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile is sourced from PubChem (CID 65094163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).