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)ethenesulfonamide

C22H16N2O3S — CID 53310398

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)ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIInChI=1S/C22H16N2O3S/c1-2-28(26,27)24-18-10-8-16-9-11-21-20(22(25)19(16)13-18)12-17(14-23-21)15-6-4-3-5-7-15/h2-14,24H,1H2
InChIKeyQLQDUFVBFAZBGD-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.30
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)ethenesulfonamide

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)ethenesulfonamide (PubChem CID 53310398) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 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)ethenesulfonamide.

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)ethenesulfonamide
PubChem CID53310398
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
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)ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIInChI=1S/C22H16N2O3S/c1-2-28(26,27)24-18-10-8-16-9-11-21-20(22(25)19(16)13-18)12-17(14-23-21)15-6-4-3-5-7-15/h2-14,24H,1H2
InChIKeyQLQDUFVBFAZBGD-UHFFFAOYSA-N
XLogP4.30
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.30
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)ethenesulfonamide?
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)ethenesulfonamide (CID 53310398) 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)ethenesulfonamide.
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)ethenesulfonamide?
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)ethenesulfonamide is C=CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1.
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)ethenesulfonamide?
The InChIKey is QLQDUFVBFAZBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-2-28(26,27)24-18-10-8-16-9-11-21-20(22(25)19(16)13-18)12-17(14-23-21)15-6-4-3-5-7-15/h2-14,24H,1H2.
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)ethenesulfonamide?
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)ethenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 4.30, 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)ethenesulfonamide is sourced from PubChem (CID 53310398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).