12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H18N4O3S — CID 53183851

IUPAC12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1C
InChIInChI=1S/C17H18N4O3S/c1-11-3-4-13(9-12(11)2)25(23,24)20-8-6-14-15(10-20)19-16-5-7-18-21(16)17(14)22/h3-5,7,9,18H,6,8,10H2,1-2H3
InChIKeyUMYRNIBJTGPZSN-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.39
Rot. Bonds2

About 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183851) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183851
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1C
InChIInChI=1S/C17H18N4O3S/c1-11-3-4-13(9-12(11)2)25(23,24)20-8-6-14-15(10-20)19-16-5-7-18-21(16)17(14)22/h3-5,7,9,18H,6,8,10H2,1-2H3
InChIKeyUMYRNIBJTGPZSN-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

12-[3-(trifluoromethyl)phenyl]sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183848
11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052564
11-[4-(trifluoromethyl)phenyl]sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052555
11-(2-chlorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052553
2-tert-butyl-5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 170507987
1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622985
5-(3,4-dimethylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 86265131
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999604
N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
CID 53183837
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-sulfonamide
CID 53183897
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183851) is 12-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccc(S(=O)(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)cc1C.
What is the InChIKey of 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is UMYRNIBJTGPZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11-3-4-13(9-12(11)2)25(23,24)20-8-6-14-15(10-20)19-16-5-7-18-21(16)17(14)22/h3-5,7,9,18H,6,8,10H2,1-2H3.
What are the key properties of 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-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 12-(3,4-dimethylphenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).