3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile

C12H15IN2O3S — CID 106721677

IUPAC3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
SMILESCCCS(=O)(=O)CCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H15IN2O3S/c1-2-4-19(16,17)5-3-18-12-10(13)6-9(8-14)7-11(12)15/h6-7H,2-5,15H2,1H3
InChIKeyPVEJQXWHLGZDEW-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.95
Rot. Bonds6

About 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile

3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile (PubChem CID 106721677) has the molecular formula C12H15IN2O3S and a molecular weight of 394.23 g/mol. Its IUPAC name is 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
PubChem CID106721677
Molecular FormulaC12H15IN2O3S
Molecular Weight394.23 g/mol
Exact Mass393.98
IUPAC Name3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
SMILESCCCS(=O)(=O)CCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C12H15IN2O3S/c1-2-4-19(16,17)5-3-18-12-10(13)6-9(8-14)7-11(12)15/h6-7H,2-5,15H2,1H3
InChIKeyPVEJQXWHLGZDEW-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297
3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
CID 103408891
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656
3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 102999353
ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
CID 83037606
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
3-amino-5-iodo-4-(3-methylpyrazin-2-yl)oxybenzonitrile
CID 83063135

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile?
The IUPAC name of 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile (CID 106721677) is 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile is CCCS(=O)(=O)CCOc1c(N)cc(C#N)cc1I.
What is the InChIKey of 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile?
The InChIKey is PVEJQXWHLGZDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3S/c1-2-4-19(16,17)5-3-18-12-10(13)6-9(8-14)7-11(12)15/h6-7H,2-5,15H2,1H3.
What are the key properties of 3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile?
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile 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-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile is sourced from PubChem (CID 106721677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).