N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C23H27N3O4S2 — CID 51724566

IUPACN-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2)C1
InChIInChI=1S/C23H27N3O4S2/c1-15-11-16(2)14-26(13-15)32(29,30)18-9-7-17(8-10-18)24-22(27)12-21-23(28)25-19-5-3-4-6-20(19)31-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,24,27)(H,25,28)/t15-,16-,21-/m1/s1
InChIKeyLUIBHOWWWRTWEU-WHSLLNHNSA-N
MW473.62 g/mol
LogP3.79
Rot. Bonds5

About N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 51724566) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID51724566
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC NameN-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2)C1
InChIInChI=1S/C23H27N3O4S2/c1-15-11-16(2)14-26(13-15)32(29,30)18-9-7-17(8-10-18)24-22(27)12-21-23(28)25-19-5-3-4-6-20(19)31-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,24,27)(H,25,28)/t15-,16-,21-/m1/s1
InChIKeyLUIBHOWWWRTWEU-WHSLLNHNSA-N
XLogP3.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 2242401
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2550456
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 24634893
N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 51673096
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4853018
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-ethyl-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzamide
CID 55867373
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 167813480
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 51724566) is N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2)C1.
What is the InChIKey of N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is LUIBHOWWWRTWEU-WHSLLNHNSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-15-11-16(2)14-26(13-15)32(29,30)18-9-7-17(8-10-18)24-22(27)12-21-23(28)25-19-5-3-4-6-20(19)31-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,24,27)(H,25,28)/t15-,16-,21-/m1/s1.
What are the key properties of N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 473.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 51724566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).