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

C17H22N2O5S2 — CID 20917549

IUPACmethyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIInChI=1S/C17H22N2O5S2/c1-12-5-7-18(8-6-12)26(22,23)13-3-4-15-14(9-13)19(10-17(21)24-2)16(20)11-25-15/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyQZJYEBWDDDIFIV-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.72
Rot. Bonds4

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

methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate (PubChem CID 20917549) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
PubChem CID20917549
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Namemethyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIInChI=1S/C17H22N2O5S2/c1-12-5-7-18(8-6-12)26(22,23)13-3-4-15-14(9-13)19(10-17(21)24-2)16(20)11-25-15/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyQZJYEBWDDDIFIV-UHFFFAOYSA-N
XLogP1.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917591
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92504490
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303
N-(2-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903181
methyl 2-[6-(3-methylbutylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917559
methyl 2-[6-[(3-methoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917528
N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 53087935
methyl 2-[3-oxo-6-(pyridin-2-ylsulfamoyl)-1,4-benzothiazin-4-yl]acetate
CID 20917588
N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059570
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
N-cyclohexyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059588
2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53087930

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate (CID 20917549) is methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate is COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21.
What is the InChIKey of methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
The InChIKey is QZJYEBWDDDIFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-12-5-7-18(8-6-12)26(22,23)13-3-4-15-14(9-13)19(10-17(21)24-2)16(20)11-25-15/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate has a molecular weight of 398.51 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate is sourced from PubChem (CID 20917549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).