4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine

C11H16N2O3S — CID 117394420

IUPAC4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine
SMILESNCCCCc1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C11H16N2O3S/c12-6-2-1-3-9-4-5-11-10(7-9)13-17(14,15)8-16-11/h4-5,7,13H,1-3,6,8,12H2
InChIKeyBAKWJAGFPLLPOG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.06
Rot. Bonds4

About 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine

4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine (PubChem CID 117394420) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine.

Molecular Properties

Compound Name4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine
PubChem CID117394420
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine
SMILESNCCCCc1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C11H16N2O3S/c12-6-2-1-3-9-4-5-11-10(7-9)13-17(14,15)8-16-11/h4-5,7,13H,1-3,6,8,12H2
InChIKeyBAKWJAGFPLLPOG-UHFFFAOYSA-N
XLogP1.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid
CID 117359245
N-[(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)methyl]hydroxylamine
CID 117332292
4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)butan-1-amine
CID 82341416
1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol
CID 117354801
6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine
CID 65305565
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
5-(4-aminobutyl)-1,3-dihydroindol-2-one
CID 82190436
6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one
CID 82339508
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343367
4-(3,4-diethylphenyl)butan-1-amine
CID 115483378

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine?
The IUPAC name of 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine (CID 117394420) is 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine.
What is the SMILES notation for 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine?
The canonical SMILES for 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine is NCCCCc1ccc2c(c1)NS(=O)(=O)CO2.
What is the InChIKey of 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine?
The InChIKey is BAKWJAGFPLLPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-6-2-1-3-9-4-5-11-10(7-9)13-17(14,15)8-16-11/h4-5,7,13H,1-3,6,8,12H2.
What are the key properties of 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine?
4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine has a molecular weight of 256.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)butan-1-amine is sourced from PubChem (CID 117394420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).