11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H18N4O3S — CID 87052557

IUPAC11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1C
InChIInChI=1S/C17H18N4O3S/c1-11-3-4-13(9-12(11)2)25(23,24)20-8-6-15-14(10-20)17(22)21-16(19-15)5-7-18-21/h3-5,7,9,18H,6,8,10H2,1-2H3
InChIKeyWBAALVNFXPAUQN-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.39
Rot. Bonds2

About 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052557) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052557
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1C
InChIInChI=1S/C17H18N4O3S/c1-11-3-4-13(9-12(11)2)25(23,24)20-8-6-15-14(10-20)17(22)21-16(19-15)5-7-18-21/h3-5,7,9,18H,6,8,10H2,1-2H3
InChIKeyWBAALVNFXPAUQN-UHFFFAOYSA-N
XLogP1.39
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-{[3-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183848
7-{[4-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052555
7-[(3,5-difluorophenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052564
7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052565
7-[(4-propylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052562
12-(5,6,7,8-Tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183850
6-[(3,4-dimethylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183851
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183857
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183900
7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184076
11-(5,6,7,8-Tetrahydronaphthalen-2-ylsulfonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052556
7-[(2-ethylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052560

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052557) is 11-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1C.
What is the InChIKey of 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is WBAALVNFXPAUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11-3-4-13(9-12(11)2)25(23,24)20-8-6-15-14(10-20)17(22)21-16(19-15)5-7-18-21/h3-5,7,9,18H,6,8,10H2,1-2H3.
What are the key properties of 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(3,4-dimethylphenyl)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 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).