2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

C16H15NO4S2 — CID 3552308

IUPAC2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1
InChIInChI=1S/C16H15NO4S2/c1-9-6-10(2)15(11(3)7-9)23(19,20)17-12-4-5-13-14(8-12)22-16(18)21-13/h4-8,17H,1-3H3
InChIKeyCUOYWDLKBQIUID-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.58
Rot. Bonds3

About 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (PubChem CID 3552308) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
PubChem CID3552308
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC Name2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1
InChIInChI=1S/C16H15NO4S2/c1-9-6-10(2)15(11(3)7-9)23(19,20)17-12-4-5-13-14(8-12)22-16(18)21-13/h4-8,17H,1-3H3
InChIKeyCUOYWDLKBQIUID-UHFFFAOYSA-N
XLogP3.58
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 7014167
4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 697338
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
2,4,6-trimethyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 46346354
4-ethoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 1079378
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,4,6-trimethylbenzenesulfonamide
CID 50800094
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7013998
N-(4-bromo-3-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 1087335
2,4,6-trimethyl-N-(2-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 30152738
2,4,6-trimethyl-N-[(7S)-7-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]benzenesulfonamide
CID 7559471
N-[5-[(2,4,6-trimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 20971882
N-[4-(hydroxymethyl)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 64795077

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (CID 3552308) is 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The InChIKey is CUOYWDLKBQIUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-9-6-10(2)15(11(3)7-9)23(19,20)17-12-4-5-13-14(8-12)22-16(18)21-13/h4-8,17H,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide has a molecular weight of 349.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is sourced from PubChem (CID 3552308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).