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

C14H20N2O4S — CID 102885804

IUPACethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCS(=O)(=O)CC2C)c(N)c1
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)11-4-5-13(12(15)8-11)16-6-7-21(18,19)9-10(16)2/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeyLEBIISMGVIRUFK-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.07
Rot. Bonds3

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

ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate (PubChem CID 102885804) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate
PubChem CID102885804
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCS(=O)(=O)CC2C)c(N)c1
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)11-4-5-13(12(15)8-11)16-6-7-21(18,19)9-10(16)2/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeyLEBIISMGVIRUFK-UHFFFAOYSA-N
XLogP1.07
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.07
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

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
CID 102882511
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 1,2-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 141309209
2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)aniline
CID 102882565
5-fluoro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoic acid
CID 102884312
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The IUPAC name of ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate (CID 102885804) is ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate is CCOC(=O)c1ccc(N2CCS(=O)(=O)CC2C)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
The InChIKey is LEBIISMGVIRUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-20-14(17)11-4-5-13(12(15)8-11)16-6-7-21(18,19)9-10(16)2/h4-5,8,10H,3,6-7,9,15H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate?
ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate has a molecular weight of 312.39 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate is sourced from PubChem (CID 102885804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).