N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide

C18H17NO5S2 — CID 7013998

IUPACN-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
SMILESCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H17NO5S2/c1-10-7-11(2)17(12(3)8-10)26(22,23)19(13(4)20)14-5-6-15-16(9-14)25-18(21)24-15/h5-9H,1-4H3
InChIKeyNFDNXEVSMVROPX-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.52
Rot. Bonds3

About N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide

N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide (PubChem CID 7013998) has the molecular formula C18H17NO5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
PubChem CID7013998
Molecular FormulaC18H17NO5S2
Molecular Weight391.47 g/mol
Exact Mass391.05
IUPAC NameN-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
SMILESCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H17NO5S2/c1-10-7-11(2)17(12(3)8-10)26(22,23)19(13(4)20)14-5-6-15-16(9-14)25-18(21)24-15/h5-9H,1-4H3
InChIKeyNFDNXEVSMVROPX-UHFFFAOYSA-N
XLogP3.52
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 5122341
N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7315351
2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 3552308
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide
CID 4521514
N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3629326
N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
CID 3655906
N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
CID 3311047
N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 5151513
N-(2,4-dimethylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)acetamide
CID 1260133
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 18560654

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide?
The IUPAC name of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide (CID 7013998) is N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide.
What is the SMILES notation for N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide?
The canonical SMILES for N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide is CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide?
The InChIKey is NFDNXEVSMVROPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S2/c1-10-7-11(2)17(12(3)8-10)26(22,23)19(13(4)20)14-5-6-15-16(9-14)25-18(21)24-15/h5-9H,1-4H3.
What are the key properties of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide?
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide has a molecular weight of 391.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide is sourced from PubChem (CID 7013998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).