methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate

C16H22N2O5S2 — CID 20917559

IUPACmethyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)NCCC(C)C)cc21
InChIInChI=1S/C16H22N2O5S2/c1-11(2)6-7-17-25(21,22)12-4-5-14-13(8-12)18(9-16(20)23-3)15(19)10-24-14/h4-5,8,11,17H,6-7,9-10H2,1-3H3
InChIKeyGRMFPALITZEWBV-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.62
Rot. Bonds7

About methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate

methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate (PubChem CID 20917559) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate
PubChem CID20917559
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Namemethyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)NCCC(C)C)cc21
InChIInChI=1S/C16H22N2O5S2/c1-11(2)6-7-17-25(21,22)12-4-5-14-13(8-12)18(9-16(20)23-3)15(19)10-24-14/h4-5,8,11,17H,6-7,9-10H2,1-3H3
InChIKeyGRMFPALITZEWBV-UHFFFAOYSA-N
XLogP1.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate (CID 20917559) is methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate is COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)NCCC(C)C)cc21.
What is the InChIKey of methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate?
The InChIKey is GRMFPALITZEWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-11(2)6-7-17-25(21,22)12-4-5-14-13(8-12)18(9-16(20)23-3)15(19)10-24-14/h4-5,8,11,17H,6-7,9-10H2,1-3H3.
What are the key properties of methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate?
methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate has a molecular weight of 386.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate is sourced from PubChem (CID 20917559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).