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

C20H27N3O5S2 — CID 20917591

IUPACmethyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCN(C4CCCC4)CC3)cc21
InChIInChI=1S/C20H27N3O5S2/c1-28-20(25)13-23-17-12-16(6-7-18(17)29-14-19(23)24)30(26,27)22-10-8-21(9-11-22)15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13-14H2,1H3
InChIKeyCOYJBTMQGOSMJU-UHFFFAOYSA-N
MW453.59 g/mol
LogP1.55
Rot. Bonds5

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

methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate (PubChem CID 20917591) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
PubChem CID20917591
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC Namemethyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCN(C4CCCC4)CC3)cc21
InChIInChI=1S/C20H27N3O5S2/c1-28-20(25)13-23-17-12-16(6-7-18(17)29-14-19(23)24)30(26,27)22-10-8-21(9-11-22)15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13-14H2,1H3
InChIKeyCOYJBTMQGOSMJU-UHFFFAOYSA-N
XLogP1.55
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917549
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-[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
methyl 2-[3-oxo-6-(pyridin-2-ylsulfamoyl)-1,4-benzothiazin-4-yl]acetate
CID 20917588
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903189
N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909
N-(4-fluorophenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate (CID 20917591) is methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate is COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCN(C4CCCC4)CC3)cc21.
What is the InChIKey of methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
The InChIKey is COYJBTMQGOSMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c1-28-20(25)13-23-17-12-16(6-7-18(17)29-14-19(23)24)30(26,27)22-10-8-21(9-11-22)15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13-14H2,1H3.
What are the key properties of methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate?
methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate has a molecular weight of 453.59 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-cyclopentylpiperazin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate is sourced from PubChem (CID 20917591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).