3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol

C18H18N2O3S — CID 25073118

IUPAC3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol
SMILESCC1NCCc2cn(S(=O)(=O)c3ccccc3)c3ccc(O)c1c23
InChIInChI=1S/C18H18N2O3S/c1-12-17-16(21)8-7-15-18(17)13(9-10-19-12)11-20(15)24(22,23)14-5-3-2-4-6-14/h2-8,11-12,19,21H,9-10H2,1H3
InChIKeyWMHLDULSLHZDIB-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.79
Rot. Bonds2

About 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol

3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol (PubChem CID 25073118) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol
PubChem CID25073118
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol
SMILESCC1NCCc2cn(S(=O)(=O)c3ccccc3)c3ccc(O)c1c23
InChIInChI=1S/C18H18N2O3S/c1-12-17-16(21)8-7-15-18(17)13(9-10-19-12)11-20(15)24(22,23)14-5-3-2-4-6-14/h2-8,11-12,19,21H,9-10H2,1H3
InChIKeyWMHLDULSLHZDIB-UHFFFAOYSA-N
XLogP2.79
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-4,5-dihydro-3H-benzo[cd]indol-5-ol
CID 21258568
4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile
CID 25069643
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-4-amine
CID 71458811
3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 25073427
3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
CID 22567442
3-(benzenesulfonyl)imidazol-4-ol
CID 57236150
bis(8-(benzenesulfonyl)-6-chloro-1-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine);dihydrochloride
CID 159203594
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-(benzenesulfonyl)-4-ethylindole-3-sulfonic acid
CID 87727667
7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 84657899
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol?
The IUPAC name of 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol (CID 25073118) is 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol?
The canonical SMILES for 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol is CC1NCCc2cn(S(=O)(=O)c3ccccc3)c3ccc(O)c1c23.
What is the InChIKey of 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol?
The InChIKey is WMHLDULSLHZDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-17-16(21)8-7-15-18(17)13(9-10-19-12)11-20(15)24(22,23)14-5-3-2-4-6-14/h2-8,11-12,19,21H,9-10H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol?
3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol has a molecular weight of 342.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol is sourced from PubChem (CID 25073118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).