methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate

C12H16N2O4S — CID 82784985

IUPACmethyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)9-2-3-10(13)11(8-9)14-4-6-19(16,17)7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKeyCTNIWIYRSIIDRA-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.29
Rot. Bonds2

About methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate

methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate (PubChem CID 82784985) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
PubChem CID82784985
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)9-2-3-10(13)11(8-9)14-4-6-19(16,17)7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKeyCTNIWIYRSIIDRA-UHFFFAOYSA-N
XLogP0.29
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
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methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
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4-amino-3-(4-methylpiperazin-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate (CID 82784985) is methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate is COC(=O)c1ccc(N)c(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The InChIKey is CTNIWIYRSIIDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12(15)9-2-3-10(13)11(8-9)14-4-6-19(16,17)7-5-14/h2-3,8H,4-7,13H2,1H3.
What are the key properties of methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate has a molecular weight of 284.34 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate is sourced from PubChem (CID 82784985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).