3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide

C18H14F4N2O5S2 — CID 71585334

IUPAC3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide
SMILESCC(C)n1sc(=O)c2cc(S(=O)(=O)Nc3cccc4c3OC(F)(F)C(F)(F)O4)ccc21
InChIInChI=1S/C18H14F4N2O5S2/c1-9(2)24-13-7-6-10(8-11(13)16(25)30-24)31(26,27)23-12-4-3-5-14-15(12)29-18(21,22)17(19,20)28-14/h3-9,23H,1-2H3
InChIKeyZECBSRSKEVBJLP-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.40
Rot. Bonds4

About 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide

3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide (PubChem CID 71585334) has the molecular formula C18H14F4N2O5S2 and a molecular weight of 478.45 g/mol. Its IUPAC name is 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide.

Molecular Properties

Compound Name3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide
PubChem CID71585334
Molecular FormulaC18H14F4N2O5S2
Molecular Weight478.45 g/mol
Exact Mass478.03
IUPAC Name3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide
SMILESCC(C)n1sc(=O)c2cc(S(=O)(=O)Nc3cccc4c3OC(F)(F)C(F)(F)O4)ccc21
InChIInChI=1S/C18H14F4N2O5S2/c1-9(2)24-13-7-6-10(8-11(13)16(25)30-24)31(26,27)23-12-4-3-5-14-15(12)29-18(21,22)17(19,20)28-14/h3-9,23H,1-2H3
InChIKeyZECBSRSKEVBJLP-UHFFFAOYSA-N
XLogP4.40
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide
CID 56652729
1-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71585642
1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71585535
N-[5-chloro-2-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71586136
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728487
N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71586137
1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole
CID 122436694
N-[4-[[4-chloro-2-[(1-methyl-3-oxo-2,1-benzothiazol-5-yl)sulfonylamino]phenyl]sulfamoyl]phenyl]acetamide
CID 71586338
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(3-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728280
4-amino-3-fluoro-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 82843952
N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 123958646

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide?
The IUPAC name of 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide (CID 71585334) is 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide.
What is the SMILES notation for 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide?
The canonical SMILES for 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide is CC(C)n1sc(=O)c2cc(S(=O)(=O)Nc3cccc4c3OC(F)(F)C(F)(F)O4)ccc21.
What is the InChIKey of 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide?
The InChIKey is ZECBSRSKEVBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O5S2/c1-9(2)24-13-7-6-10(8-11(13)16(25)30-24)31(26,27)23-12-4-3-5-14-15(12)29-18(21,22)17(19,20)28-14/h3-9,23H,1-2H3.
What are the key properties of 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide?
3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide has a molecular weight of 478.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide is sourced from PubChem (CID 71585334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).