[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate

C21H22N2O6S2 — CID 16521682

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22N2O6S2/c24-20(23-10-13-30-19-7-2-1-6-18(19)23)15-29-21(25)16-4-3-5-17(14-16)31(26,27)22-8-11-28-12-9-22/h1-7,14H,8-13,15H2
InChIKeyHZFLSWFZRZPADR-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.00
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521682) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521682
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H22N2O6S2/c24-20(23-10-13-30-19-7-2-1-6-18(19)23)15-29-21(25)16-4-3-5-17(14-16)31(26,27)22-8-11-28-12-9-22/h1-7,14H,8-13,15H2
InChIKeyHZFLSWFZRZPADR-UHFFFAOYSA-N
XLogP2.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521968
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
[2-(carbamoylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521625
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
[2-(3-fluorophenyl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 8666849
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981241
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2367280

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 16521682) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)N1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HZFLSWFZRZPADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c24-20(23-10-13-30-19-7-2-1-6-18(19)23)15-29-21(25)16-4-3-5-17(14-16)31(26,27)22-8-11-28-12-9-22/h1-7,14H,8-13,15H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 462.55 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).