3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide

C18H20N2O7S3 — CID 110166859

IUPAC3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1
InChIInChI=1S/C18H20N2O7S3/c1-28(22,23)16-7-9-17(10-8-16)30(26,27)19-18(21)14-5-4-6-15(13-14)20-11-2-3-12-29(20,24)25/h4-10,13H,2-3,11-12H2,1H3,(H,19,21)
InChIKeyNUNMXPBBPLJWBP-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.14
Rot. Bonds5

About 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide

3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide (PubChem CID 110166859) has the molecular formula C18H20N2O7S3 and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide
PubChem CID110166859
Molecular FormulaC18H20N2O7S3
Molecular Weight472.57 g/mol
Exact Mass472.04
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1
InChIInChI=1S/C18H20N2O7S3/c1-28(22,23)16-7-9-17(10-8-16)30(26,27)19-18(21)14-5-4-6-15(13-14)20-11-2-3-12-29(20,24)25/h4-10,13H,2-3,11-12H2,1H3,(H,19,21)
InChIKeyNUNMXPBBPLJWBP-UHFFFAOYSA-N
XLogP1.14
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)sulfonylbenzamide
CID 110166635
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55824238
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
3-(1,1-dioxothiazinan-2-yl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 110306771
3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)benzamide
CID 7686047
3-(1,1-dioxothiazinan-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 7685970
3-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyphenyl)benzamide
CID 7686104
3-(1,1-dioxothiazinan-2-yl)-N-(2-piperidin-1-ylpropyl)benzamide
CID 110301682
N-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 55972575
N-(3,4-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7686052
3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 7659003
N-[1-(4-tert-butylphenyl)ethyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 132664679

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide (CID 110166859) is 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide is CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
The InChIKey is NUNMXPBBPLJWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S3/c1-28(22,23)16-7-9-17(10-8-16)30(26,27)19-18(21)14-5-4-6-15(13-14)20-11-2-3-12-29(20,24)25/h4-10,13H,2-3,11-12H2,1H3,(H,19,21).
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide?
3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide has a molecular weight of 472.57 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-N-(4-methylsulfonylphenyl)sulfonylbenzamide is sourced from PubChem (CID 110166859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).