N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide

C13H19NO4S2 — CID 45154252

IUPACN-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C13H19NO4S2/c1-9-6-10(2)13(11(3)7-9)20(17,18)14-12-4-5-19(15,16)8-12/h6-7,12,14H,4-5,8H2,1-3H3
InChIKeyXXGHEXQRYGAXFL-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.08
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 45154252) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID45154252
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C13H19NO4S2/c1-9-6-10(2)13(11(3)7-9)20(17,18)14-12-4-5-19(15,16)8-12/h6-7,12,14H,4-5,8H2,1-3H3
InChIKeyXXGHEXQRYGAXFL-UHFFFAOYSA-N
XLogP1.08
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326575
N-(1,1-dioxothiolan-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 110407095
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
N-cyclopropyl-2-methoxy-4,6-dimethylbenzenesulfonamide
CID 110759510
N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43237040
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
2,4,6-trimethyl-N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
CID 10552105
4-cyclopentyloxy-N-(1,1-dioxothiolan-3-yl)-2-methylbenzenesulfonamide
CID 110300905
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62803428

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide (CID 45154252) is N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is XXGHEXQRYGAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9-6-10(2)13(11(3)7-9)20(17,18)14-12-4-5-19(15,16)8-12/h6-7,12,14H,4-5,8H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 317.43 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 45154252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).