ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate

C13H18N2O4S2 — CID 61459201

IUPACethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C13H18N2O4S2/c1-2-19-13(16)5-8-21(17,18)15-6-7-20-12-4-3-10(14)9-11(12)15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyGFSMXTFYVZIRRG-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.46
Rot. Bonds5

About ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate

ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate (PubChem CID 61459201) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate
PubChem CID61459201
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Nameethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C13H18N2O4S2/c1-2-19-13(16)5-8-21(17,18)15-6-7-20-12-4-3-10(14)9-11(12)15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyGFSMXTFYVZIRRG-UHFFFAOYSA-N
XLogP1.46
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate?
The IUPAC name of ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate (CID 61459201) is ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate.
What is the SMILES notation for ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate?
The canonical SMILES for ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate is CCOC(=O)CCS(=O)(=O)N1CCSc2ccc(N)cc21.
What is the InChIKey of ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate?
The InChIKey is GFSMXTFYVZIRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-2-19-13(16)5-8-21(17,18)15-6-7-20-12-4-3-10(14)9-11(12)15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate?
ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate has a molecular weight of 330.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate is sourced from PubChem (CID 61459201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).