3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide

C21H22ClN3O3S — CID 32824641

IUPAC3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C21H22ClN3O3S/c1-3-25(4-2)21(28)13-6-5-7-15(10-13)23-19(26)12-18-20(27)24-16-11-14(22)8-9-17(16)29-18/h5-11,18H,3-4,12H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyZCNNXJLIWNRNTO-SFHVURJKSA-N
MW431.95 g/mol
LogP4.26
Rot. Bonds6

About 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide

3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 32824641) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide
PubChem CID32824641
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C21H22ClN3O3S/c1-3-25(4-2)21(28)13-6-5-7-15(10-13)23-19(26)12-18-20(27)24-16-11-14(22)8-9-17(16)29-18/h5-11,18H,3-4,12H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyZCNNXJLIWNRNTO-SFHVURJKSA-N
XLogP4.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide with MolForge

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluorophenyl)acetamide
CID 51284892
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55960303
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
(2R)-2-[2-(3-carboxyanilino)-2-oxoethyl]-3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
CID 52898492
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
1-[[3-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55858271
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525
3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide
CID 55587360
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
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 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide (CID 32824641) is 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1.
What is the InChIKey of 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is ZCNNXJLIWNRNTO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-3-25(4-2)21(28)13-6-5-7-15(10-13)23-19(26)12-18-20(27)24-16-11-14(22)8-9-17(16)29-18/h5-11,18H,3-4,12H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide?
3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 431.95 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 32824641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).