11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C18H20N4O3S — CID 87052562

IUPAC11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1
InChIInChI=1S/C18H20N4O3S/c1-2-3-13-4-6-14(7-5-13)26(24,25)21-11-9-16-15(12-21)18(23)22-17(20-16)8-10-19-22/h4-8,10,19H,2-3,9,11-12H2,1H3
InChIKeyHEKHTQRRGOOPMA-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.72
Rot. Bonds4

About 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052562) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052562
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1
InChIInChI=1S/C18H20N4O3S/c1-2-3-13-4-6-14(7-5-13)26(24,25)21-11-9-16-15(12-21)18(23)22-17(20-16)8-10-19-22/h4-8,10,19H,2-3,9,11-12H2,1H3
InChIKeyHEKHTQRRGOOPMA-UHFFFAOYSA-N
XLogP1.72
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052562) is 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCCc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1.
What is the InChIKey of 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is HEKHTQRRGOOPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-2-3-13-4-6-14(7-5-13)26(24,25)21-11-9-16-15(12-21)18(23)22-17(20-16)8-10-19-22/h4-8,10,19H,2-3,9,11-12H2,1H3.
What are the key properties of 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 372.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-propylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).