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

C14H11NO4S2 — CID 4826177

IUPACN-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCc1cc2oc(=O)sc2cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO4S2/c1-9-7-12-13(20-14(16)19-12)8-11(9)15-21(17,18)10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeyBDICITVHQSUNSO-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.96
Rot. Bonds3

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

N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (PubChem CID 4826177) has the molecular formula C14H11NO4S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
PubChem CID4826177
Molecular FormulaC14H11NO4S2
Molecular Weight321.38 g/mol
Exact Mass321.01
IUPAC NameN-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCc1cc2oc(=O)sc2cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO4S2/c1-9-7-12-13(20-14(16)19-12)8-11(9)15-21(17,18)10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeyBDICITVHQSUNSO-UHFFFAOYSA-N
XLogP2.96
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The IUPAC name of N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (CID 4826177) is N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The canonical SMILES for N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is Cc1cc2oc(=O)sc2cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The InChIKey is BDICITVHQSUNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S2/c1-9-7-12-13(20-14(16)19-12)8-11(9)15-21(17,18)10-5-3-2-4-6-10/h2-8,15H,1H3.
What are the key properties of N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide has a molecular weight of 321.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is sourced from PubChem (CID 4826177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).