N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide

C17H15NO7S2 — CID 5122341

IUPACN-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)c1
InChIInChI=1S/C17H15NO7S2/c1-10(19)18(11-4-6-13-15(8-11)26-17(20)25-13)27(21,22)16-9-12(23-2)5-7-14(16)24-3/h4-9H,1-3H3
InChIKeyQCQHKYRUVIIDKR-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.61
Rot. Bonds5

About N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide

N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide (PubChem CID 5122341) has the molecular formula C17H15NO7S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
PubChem CID5122341
Molecular FormulaC17H15NO7S2
Molecular Weight409.44 g/mol
Exact Mass409.03
IUPAC NameN-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)c1
InChIInChI=1S/C17H15NO7S2/c1-10(19)18(11-4-6-13-15(8-11)26-17(20)25-13)27(21,22)16-9-12(23-2)5-7-14(16)24-3/h4-9H,1-3H3
InChIKeyQCQHKYRUVIIDKR-UHFFFAOYSA-N
XLogP2.61
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide (CID 5122341) is N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide is COc1ccc(OC)c(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide?
The InChIKey is QCQHKYRUVIIDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S2/c1-10(19)18(11-4-6-13-15(8-11)26-17(20)25-13)27(21,22)16-9-12(23-2)5-7-14(16)24-3/h4-9H,1-3H3.
What are the key properties of N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide?
N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide has a molecular weight of 409.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide is sourced from PubChem (CID 5122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).