4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C18H19N3O2S — CID 110872577

IUPAC4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3nc4ccccn4c3C2)c1
InChIInChI=1S/C18H19N3O2S/c1-13-6-7-14(2)17(11-13)24(22,23)20-10-8-15-16(12-20)21-9-4-3-5-18(21)19-15/h3-7,9,11H,8,10,12H2,1-2H3
InChIKeyGOZBZGPGQYAHRT-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.70
Rot. Bonds2

About 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 110872577) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID110872577
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3nc4ccccn4c3C2)c1
InChIInChI=1S/C18H19N3O2S/c1-13-6-7-14(2)17(11-13)24(22,23)20-10-8-15-16(12-20)21-9-4-3-5-18(21)19-15/h3-7,9,11H,8,10,12H2,1-2H3
InChIKeyGOZBZGPGQYAHRT-UHFFFAOYSA-N
XLogP2.70
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylphenyl)sulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 110872831
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
1-(2,5-dimethylphenyl)sulfonylpyrrole
CID 22200809
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
6-(5-bromo-2-methylphenyl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridine
CID 61215839
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896508
4-propyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 115403178
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341489
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
1-(2,5-dimethylphenyl)sulfonyl-4-pyrazol-1-ylpiperidine
CID 110871203
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 110872577) is 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Cc1ccc(C)c(S(=O)(=O)N2CCc3nc4ccccn4c3C2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is GOZBZGPGQYAHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-6-7-14(2)17(11-13)24(22,23)20-10-8-15-16(12-20)21-9-4-3-5-18(21)19-15/h3-7,9,11H,8,10,12H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 341.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 110872577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).