12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C15H13ClN4O3S — CID 53183845

IUPAC12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C15H13ClN4O3S/c16-11-3-1-2-4-13(11)24(22,23)19-8-6-10-12(9-19)18-14-5-7-17-20(14)15(10)21/h1-5,7,17H,6,8-9H2
InChIKeyQATSOJZFUCPWLJ-UHFFFAOYSA-N
MW364.81 g/mol
LogP1.42
Rot. Bonds2

About 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183845) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183845
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C15H13ClN4O3S/c16-11-3-1-2-4-13(11)24(22,23)19-8-6-10-12(9-19)18-14-5-7-17-20(14)15(10)21/h1-5,7,17H,6,8-9H2
InChIKeyQATSOJZFUCPWLJ-UHFFFAOYSA-N
XLogP1.42
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-chloro-4-fluorophenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183854
12-(3,5-Difluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183856
7-[(3-chloro-4-fluorophenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052561
7-[(2-chlorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184069
11-(2-Chlorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052553

Frequently Asked Questions

What is the IUPAC name of 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183845) is 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccccc1Cl)CC2.
What is the InChIKey of 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QATSOJZFUCPWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c16-11-3-1-2-4-13(11)24(22,23)19-8-6-10-12(9-19)18-14-5-7-17-20(14)15(10)21/h1-5,7,17H,6,8-9H2.
What are the key properties of 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 364.81 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chlorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).