N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide

C20H17NO4S2 — CID 992618

IUPACN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)cc1
InChIInChI=1S/C20H17NO4S2/c1-12(2)13-7-9-14(10-8-13)27(23,24)21-17-11-18-19(25-20(22)26-18)16-6-4-3-5-15(16)17/h3-12,21H,1-2H3
InChIKeyRTVLAZQWAHSVHJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.93
Rot. Bonds4

About N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide

N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 992618) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide
PubChem CID992618
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC NameN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)cc1
InChIInChI=1S/C20H17NO4S2/c1-12(2)13-7-9-14(10-8-13)27(23,24)21-17-11-18-19(25-20(22)26-18)16-6-4-3-5-15(16)17/h3-12,21H,1-2H3
InChIKeyRTVLAZQWAHSVHJ-UHFFFAOYSA-N
XLogP4.93
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.93
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-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide (CID 992618) is N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)cc1.
What is the InChIKey of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is RTVLAZQWAHSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-12(2)13-7-9-14(10-8-13)27(23,24)21-17-11-18-19(25-20(22)26-18)16-6-4-3-5-15(16)17/h3-12,21H,1-2H3.
What are the key properties of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide?
N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 399.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 992618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).