5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C20H19N3O4S — CID 91632417

IUPAC5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C20H19N3O4S/c24-19(10-13-28(26,27)15-6-2-1-3-7-15)22-12-9-17-16(14-22)20(25)23-11-5-4-8-18(23)21-17/h1-8,11H,9-10,12-14H2
InChIKeyTWDNMUXLXHGZGM-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.44
Rot. Bonds4

About 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632417) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632417
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C20H19N3O4S/c24-19(10-13-28(26,27)15-6-2-1-3-7-15)22-12-9-17-16(14-22)20(25)23-11-5-4-8-18(23)21-17/h1-8,11H,9-10,12-14H2
InChIKeyTWDNMUXLXHGZGM-UHFFFAOYSA-N
XLogP1.44
TPSA88.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632417) is 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is TWDNMUXLXHGZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-19(10-13-28(26,27)15-6-2-1-3-7-15)22-12-9-17-16(14-22)20(25)23-11-5-4-8-18(23)21-17/h1-8,11H,9-10,12-14H2.
What are the key properties of 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 397.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzenesulfonyl)propanoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).