N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide

C26H18N2O3S — CID 53310399

IUPACN-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide
SMILESO=c1c2cc(NS(=O)(=O)c3ccccc3)ccc2ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C26H18N2O3S/c29-26-23-16-21(28-32(30,31)22-9-5-2-6-10-22)13-11-19(23)12-14-25-24(26)15-20(17-27-25)18-7-3-1-4-8-18/h1-17,28H
InChIKeyQPITZSXYUYNGGX-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.22
Rot. Bonds4

About N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide

N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide (PubChem CID 53310399) has the molecular formula C26H18N2O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide
PubChem CID53310399
Molecular FormulaC26H18N2O3S
Molecular Weight438.51 g/mol
Exact Mass438.10
IUPAC NameN-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide
SMILESO=c1c2cc(NS(=O)(=O)c3ccccc3)ccc2ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C26H18N2O3S/c29-26-23-16-21(28-32(30,31)22-9-5-2-6-10-22)13-11-19(23)12-14-25-24(26)15-20(17-27-25)18-7-3-1-4-8-18/h1-17,28H
InChIKeyQPITZSXYUYNGGX-UHFFFAOYSA-N
XLogP5.22
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide?
The IUPAC name of N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide (CID 53310399) is N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide?
The canonical SMILES for N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide is O=c1c2cc(NS(=O)(=O)c3ccccc3)ccc2ccc2ncc(-c3ccccc3)cc12.
What is the InChIKey of N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide?
The InChIKey is QPITZSXYUYNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O3S/c29-26-23-16-21(28-32(30,31)22-9-5-2-6-10-22)13-11-19(23)12-14-25-24(26)15-20(17-27-25)18-7-3-1-4-8-18/h1-17,28H.
What are the key properties of N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide?
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide is sourced from PubChem (CID 53310399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).