N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide

C24H21NO5S2 — CID 22332150

IUPACN-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21NO5S2/c26-23(16-9-3-1-4-10-16)25(32(28,29)17-11-5-2-6-12-17)20-15-21-22(30-24(27)31-21)19-14-8-7-13-18(19)20/h2,5-8,11-16H,1,3-4,9-10H2
InChIKeyPGMDYGGBNGVBKR-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.31
Rot. Bonds4

About N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide

N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide (PubChem CID 22332150) has the molecular formula C24H21NO5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide
PubChem CID22332150
Molecular FormulaC24H21NO5S2
Molecular Weight467.57 g/mol
Exact Mass467.09
IUPAC NameN-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21NO5S2/c26-23(16-9-3-1-4-10-16)25(32(28,29)17-11-5-2-6-12-17)20-15-21-22(30-24(27)31-21)19-14-8-7-13-18(19)20/h2,5-8,11-16H,1,3-4,9-10H2
InChIKeyPGMDYGGBNGVBKR-UHFFFAOYSA-N
XLogP5.31
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide?
The IUPAC name of N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide (CID 22332150) is N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide is O=C(C1CCCCC1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide?
The InChIKey is PGMDYGGBNGVBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S2/c26-23(16-9-3-1-4-10-16)25(32(28,29)17-11-5-2-6-12-17)20-15-21-22(30-24(27)31-21)19-14-8-7-13-18(19)20/h2,5-8,11-16H,1,3-4,9-10H2.
What are the key properties of N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide?
N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide has a molecular weight of 467.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide is sourced from PubChem (CID 22332150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).