[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C22H23N3O7S2 — CID 2550456

IUPAC[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23N3O7S2/c26-20(14-32-21(27)13-19-22(28)24-17-3-1-2-4-18(17)33-19)23-15-5-7-16(8-6-15)34(29,30)25-9-11-31-12-10-25/h1-8,19H,9-14H2,(H,23,26)(H,24,28)/t19-/m1/s1
InChIKeyZYKKDSQFVNNTCY-LJQANCHMSA-N
MW505.57 g/mol
LogP1.69
Rot. Bonds7

About [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2550456) has the molecular formula C22H23N3O7S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2550456
Molecular FormulaC22H23N3O7S2
Molecular Weight505.57 g/mol
Exact Mass505.10
IUPAC Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23N3O7S2/c26-20(14-32-21(27)13-19-22(28)24-17-3-1-2-4-18(17)33-19)23-15-5-7-16(8-6-15)34(29,30)25-9-11-31-12-10-25/h1-8,19H,9-14H2,(H,23,26)(H,24,28)/t19-/m1/s1
InChIKeyZYKKDSQFVNNTCY-LJQANCHMSA-N
XLogP1.69
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4853018
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276753
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622182
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42985926
N-[4-(2-morpholin-4-ylethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55977401
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 42928706
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16507756
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717653
N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 24634893
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7628276
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621809

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2550456) is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is ZYKKDSQFVNNTCY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O7S2/c26-20(14-32-21(27)13-19-22(28)24-17-3-1-2-4-18(17)33-19)23-15-5-7-16(8-6-15)34(29,30)25-9-11-31-12-10-25/h1-8,19H,9-14H2,(H,23,26)(H,24,28)/t19-/m1/s1.
What are the key properties of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 505.57 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2550456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).