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

C11H14N2O4S2 — CID 61457045

IUPACmethyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C11H14N2O4S2/c1-17-11(14)7-19(15,16)13-4-5-18-10-3-2-8(12)6-9(10)13/h2-3,6H,4-5,7,12H2,1H3
InChIKeyPSBAQDIMZPGMPL-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.68
Rot. Bonds3

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

methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate (PubChem CID 61457045) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate
PubChem CID61457045
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Namemethyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C11H14N2O4S2/c1-17-11(14)7-19(15,16)13-4-5-18-10-3-2-8(12)6-9(10)13/h2-3,6H,4-5,7,12H2,1H3
InChIKeyPSBAQDIMZPGMPL-UHFFFAOYSA-N
XLogP0.68
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.68
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 methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate?
The IUPAC name of methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate (CID 61457045) is methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate.
What is the SMILES notation for methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate?
The canonical SMILES for methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CCSc2ccc(N)cc21.
What is the InChIKey of methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate?
The InChIKey is PSBAQDIMZPGMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-17-11(14)7-19(15,16)13-4-5-18-10-3-2-8(12)6-9(10)13/h2-3,6H,4-5,7,12H2,1H3.
What are the key properties of methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate?
methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate has a molecular weight of 302.38 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate is sourced from PubChem (CID 61457045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).