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

C17H18N4O3S — CID 87052560

IUPAC11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H18N4O3S/c1-2-12-5-3-4-6-15(12)25(23,24)20-10-8-14-13(11-20)17(22)21-16(19-14)7-9-18-21/h3-7,9,18H,2,8,10-11H2,1H3
InChIKeyRPASLJZAAXWMIL-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.33
Rot. Bonds3

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

11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052560) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052560
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H18N4O3S/c1-2-12-5-3-4-6-15(12)25(23,24)20-10-8-14-13(11-20)17(22)21-16(19-14)7-9-18-21/h3-7,9,18H,2,8,10-11H2,1H3
InChIKeyRPASLJZAAXWMIL-UHFFFAOYSA-N
XLogP1.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052560) is 11-(2-ethylphenyl)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-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is RPASLJZAAXWMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-2-12-5-3-4-6-15(12)25(23,24)20-10-8-14-13(11-20)17(22)21-16(19-14)7-9-18-21/h3-7,9,18H,2,8,10-11H2,1H3.
What are the key properties of 11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 358.42 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-ethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).