3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C16H22N2O5S2 — CID 110295552

IUPAC3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(N2CCCCS2(=O)=O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S2/c1-17(15-7-10-24(20,21)12-15)16(19)13-5-4-6-14(11-13)18-8-2-3-9-25(18,22)23/h4-6,11,15H,2-3,7-10,12H2,1H3
InChIKeyJPUHQJKBNGQVPY-UHFFFAOYSA-N
MW386.50 g/mol
LogP0.88
Rot. Bonds3

About 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 110295552) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID110295552
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(N2CCCCS2(=O)=O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S2/c1-17(15-7-10-24(20,21)12-15)16(19)13-5-4-6-14(11-13)18-8-2-3-9-25(18,22)23/h4-6,11,15H,2-3,7-10,12H2,1H3
InChIKeyJPUHQJKBNGQVPY-UHFFFAOYSA-N
XLogP0.88
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]benzamide
CID 124994479
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 97310886
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249417
3-(1,1-dioxothiazinan-2-yl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 110306771
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 95286048
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
3-(1,1-dioxothiazinan-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 7685970
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7111259

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 110295552) is 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1cccc(N2CCCCS2(=O)=O)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is JPUHQJKBNGQVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-17(15-7-10-24(20,21)12-15)16(19)13-5-4-6-14(11-13)18-8-2-3-9-25(18,22)23/h4-6,11,15H,2-3,7-10,12H2,1H3.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 386.50 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 110295552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).