3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C21H20N2O3S — CID 22567444

IUPAC3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1CC(NC2CC2)Cc2cn(S(=O)(=O)c3ccccc3)c3cccc1c23
InChIInChI=1S/C21H20N2O3S/c24-20-12-16(22-15-9-10-15)11-14-13-23(19-8-4-7-18(20)21(14)19)27(25,26)17-5-2-1-3-6-17/h1-8,13,15-16,22H,9-12H2
InChIKeyQTMZYENEZIEESR-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.13
Rot. Bonds4

About 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 22567444) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID22567444
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1CC(NC2CC2)Cc2cn(S(=O)(=O)c3ccccc3)c3cccc1c23
InChIInChI=1S/C21H20N2O3S/c24-20-12-16(22-15-9-10-15)11-14-13-23(19-8-4-7-18(20)21(14)19)27(25,26)17-5-2-1-3-6-17/h1-8,13,15-16,22H,9-12H2
InChIKeyQTMZYENEZIEESR-UHFFFAOYSA-N
XLogP3.13
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 22567444) is 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1CC(NC2CC2)Cc2cn(S(=O)(=O)c3ccccc3)c3cccc1c23.
What is the InChIKey of 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is QTMZYENEZIEESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-20-12-16(22-15-9-10-15)11-14-13-23(19-8-4-7-18(20)21(14)19)27(25,26)17-5-2-1-3-6-17/h1-8,13,15-16,22H,9-12H2.
What are the key properties of 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 380.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 22567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).