4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile

C18H15N3O2S — CID 25069643

IUPAC4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)cc1
InChIInChI=1S/C18H15N3O2S/c19-10-13-4-6-16(7-5-13)24(22,23)21-12-15-8-9-20-11-14-2-1-3-17(21)18(14)15/h1-7,12,20H,8-9,11H2
InChIKeyBZYUDYAUGGGSDV-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.40
Rot. Bonds2

About 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile

4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile (PubChem CID 25069643) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile
PubChem CID25069643
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)cc1
InChIInChI=1S/C18H15N3O2S/c19-10-13-4-6-16(7-5-13)24(22,23)21-12-15-8-9-20-11-14-2-1-3-17(21)18(14)15/h1-7,12,20H,8-9,11H2
InChIKeyBZYUDYAUGGGSDV-UHFFFAOYSA-N
XLogP2.40
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 25073427
3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
CID 66787217
3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 25072813
1-(benzenesulfonyl)-4,5-dihydro-3H-benzo[cd]indol-5-ol
CID 21258568
3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol
CID 25073118
7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 10179254
2-ethyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
CID 3041099
3-(4-chlorobutyl)-1-(4-cyanophenyl)sulfonylindole-5-carbonitrile
CID 141355126
2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid
CID 66786673
1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 71240572
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzonitrile
CID 24694007
3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
CID 22567442

Frequently Asked Questions

What is the IUPAC name of 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile?
The IUPAC name of 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile (CID 25069643) is 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile?
The canonical SMILES for 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)cc1.
What is the InChIKey of 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile?
The InChIKey is BZYUDYAUGGGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c19-10-13-4-6-16(7-5-13)24(22,23)21-12-15-8-9-20-11-14-2-1-3-17(21)18(14)15/h1-7,12,20H,8-9,11H2.
What are the key properties of 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile?
4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile has a molecular weight of 337.40 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile is sourced from PubChem (CID 25069643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).