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

C21H18N2O3S — CID 53309968

IUPACN-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)c1cc(-c3ccccc3)cnc1CC2
InChIInChI=1S/C21H18N2O3S/c1-27(25,26)23-17-9-7-15-8-10-20-19(21(24)18(15)12-17)11-16(13-22-20)14-5-3-2-4-6-14/h2-7,9,11-13,23H,8,10H2,1H3
InChIKeyAJNQYKAUTVNESQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.45
Rot. Bonds3

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

N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide (PubChem CID 53309968) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide
PubChem CID53309968
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)c1cc(-c3ccccc3)cnc1CC2
InChIInChI=1S/C21H18N2O3S/c1-27(25,26)23-17-9-7-15-8-10-20-19(21(24)18(15)12-17)11-16(13-22-20)14-5-3-2-4-6-14/h2-7,9,11-13,23H,8,10H2,1H3
InChIKeyAJNQYKAUTVNESQ-UHFFFAOYSA-N
XLogP3.45
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.45
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),4,6,12,14-hexaen-14-yl)methanesulfonamide?
The IUPAC name of N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide (CID 53309968) is N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide.
What is the SMILES notation for N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide?
The canonical SMILES for N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)C(=O)c1cc(-c3ccccc3)cnc1CC2.
What is the InChIKey of N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide?
The InChIKey is AJNQYKAUTVNESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-27(25,26)23-17-9-7-15-8-10-20-19(21(24)18(15)12-17)11-16(13-22-20)14-5-3-2-4-6-14/h2-7,9,11-13,23H,8,10H2,1H3.
What are the key properties of N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide?
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.45, 3 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),4,6,12,14-hexaen-14-yl)methanesulfonamide is sourced from PubChem (CID 53309968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).