6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one

C13H16INO4S — CID 106735142

IUPAC6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
SMILESCCCS(=O)(=O)CCN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C13H16INO4S/c1-2-6-20(17,18)7-5-15-11-8-10(14)3-4-12(11)19-9-13(15)16/h3-4,8H,2,5-7,9H2,1H3
InChIKeyDCOZIJNLNIUHRF-UHFFFAOYSA-N
MW409.25 g/mol
LogP1.84
Rot. Bonds5

About 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one

6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one (PubChem CID 106735142) has the molecular formula C13H16INO4S and a molecular weight of 409.25 g/mol. Its IUPAC name is 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
PubChem CID106735142
Molecular FormulaC13H16INO4S
Molecular Weight409.25 g/mol
Exact Mass408.98
IUPAC Name6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
SMILESCCCS(=O)(=O)CCN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C13H16INO4S/c1-2-6-20(17,18)7-5-15-11-8-10(14)3-4-12(11)19-9-13(15)16/h3-4,8H,2,5-7,9H2,1H3
InChIKeyDCOZIJNLNIUHRF-UHFFFAOYSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one
CID 106459909
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
CID 82025528
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83163219
6-(dimethylsulfamoylamino)-3-oxo-4-propyl-1,4-benzoxazine
CID 110504184
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one (CID 106735142) is 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one is CCCS(=O)(=O)CCN1C(=O)COc2ccc(I)cc21.
What is the InChIKey of 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one?
The InChIKey is DCOZIJNLNIUHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4S/c1-2-6-20(17,18)7-5-15-11-8-10(14)3-4-12(11)19-9-13(15)16/h3-4,8H,2,5-7,9H2,1H3.
What are the key properties of 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one?
6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one has a molecular weight of 409.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 106735142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).