N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide

C18H12N2O5S2 — CID 1094889

IUPACN-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide
SMILESCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C18H12N2O5S2/c1-11(21)20(13-7-8-14-15(10-13)26-18(22)25-14)27(23,24)16-6-2-4-12-5-3-9-19-17(12)16/h2-10H,1H3
InChIKeyPZMNPTITLTWWBC-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.14
Rot. Bonds3

About N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide

N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide (PubChem CID 1094889) has the molecular formula C18H12N2O5S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide.

Molecular Properties

Compound NameN-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide
PubChem CID1094889
Molecular FormulaC18H12N2O5S2
Molecular Weight400.44 g/mol
Exact Mass400.02
IUPAC NameN-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide
SMILESCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C18H12N2O5S2/c1-11(21)20(13-7-8-14-15(10-13)26-18(22)25-14)27(23,24)16-6-2-4-12-5-3-9-19-17(12)16/h2-10H,1H3
InChIKeyPZMNPTITLTWWBC-UHFFFAOYSA-N
XLogP3.14
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide?
The IUPAC name of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide (CID 1094889) is N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide.
What is the SMILES notation for N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide?
The canonical SMILES for N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide is CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide?
The InChIKey is PZMNPTITLTWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5S2/c1-11(21)20(13-7-8-14-15(10-13)26-18(22)25-14)27(23,24)16-6-2-4-12-5-3-9-19-17(12)16/h2-10H,1H3.
What are the key properties of N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide?
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide has a molecular weight of 400.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-1,3-benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylacetamide is sourced from PubChem (CID 1094889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).