3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile

C22H17N5O3S — CID 53183902

IUPAC3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1
InChIInChI=1S/C22H17N5O3S/c23-13-15-5-4-8-17(11-15)31(29,30)26-10-9-18-20(14-26)24-21-12-19(25-27(21)22(18)28)16-6-2-1-3-7-16/h1-8,11-12,25H,9-10,14H2
InChIKeyKSMPWAIIFHNXRK-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.31
Rot. Bonds3

About 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile

3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile (PubChem CID 53183902) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile
PubChem CID53183902
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1
InChIInChI=1S/C22H17N5O3S/c23-13-15-5-4-8-17(11-15)31(29,30)26-10-9-18-20(14-26)24-21-12-19(25-27(21)22(18)28)16-6-2-1-3-7-16/h1-8,11-12,25H,9-10,14H2
InChIKeyKSMPWAIIFHNXRK-UHFFFAOYSA-N
XLogP2.31
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile (CID 53183902) is 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)c1.
What is the InChIKey of 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile?
The InChIKey is KSMPWAIIFHNXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c23-13-15-5-4-8-17(11-15)31(29,30)26-10-9-18-20(14-26)24-21-12-19(25-27(21)22(18)28)16-6-2-1-3-7-16/h1-8,11-12,25H,9-10,14H2.
What are the key properties of 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile?
3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile has a molecular weight of 431.48 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 53183902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).