N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide

C26H20N2O5S2 — CID 5045584

IUPACN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2cc3sc(=O)oc3c3ccccc23)cc1C
InChIInChI=1S/C26H20N2O5S2/c1-15-12-17(3)23(13-16(15)2)35(31,32)28(25(29)18-8-10-27-11-9-18)21-14-22-24(33-26(30)34-22)20-7-5-4-6-19(20)21/h4-14H,1-3H3
InChIKeyPFHONTIVUVYHSQ-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.36
Rot. Bonds4

About N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide

N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide (PubChem CID 5045584) has the molecular formula C26H20N2O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
PubChem CID5045584
Molecular FormulaC26H20N2O5S2
Molecular Weight504.59 g/mol
Exact Mass504.08
IUPAC NameN-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2cc3sc(=O)oc3c3ccccc23)cc1C
InChIInChI=1S/C26H20N2O5S2/c1-15-12-17(3)23(13-16(15)2)35(31,32)28(25(29)18-8-10-27-11-9-18)21-14-22-24(33-26(30)34-22)20-7-5-4-6-19(20)21/h4-14H,1-3H3
InChIKeyPFHONTIVUVYHSQ-UHFFFAOYSA-N
XLogP5.36
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide?
The IUPAC name of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide (CID 5045584) is N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide.
What is the SMILES notation for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide?
The canonical SMILES for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide is Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2cc3sc(=O)oc3c3ccccc23)cc1C.
What is the InChIKey of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide?
The InChIKey is PFHONTIVUVYHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S2/c1-15-12-17(3)23(13-16(15)2)35(31,32)28(25(29)18-8-10-27-11-9-18)21-14-22-24(33-26(30)34-22)20-7-5-4-6-19(20)21/h4-14H,1-3H3.
What are the key properties of N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide?
N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide is sourced from PubChem (CID 5045584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).