4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide

C20H15BrN6O3S — CID 90645424

IUPAC4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2N=CN2NC(=O)CN=C32)cc1
InChIInChI=1S/C20H15BrN6O3S/c21-13-3-1-12(2-4-13)16-10-26(14-5-7-15(8-6-14)31(22,29)30)19-18(16)20-23-9-17(28)25-27(20)11-24-19/h1-8,10-11H,9H2,(H,25,28)(H2,22,29,30)
InChIKeyXVAUXIJIDQRFIA-UHFFFAOYSA-N
MW499.35 g/mol
LogP2.32
Rot. Bonds3

About 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide

4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide (PubChem CID 90645424) has the molecular formula C20H15BrN6O3S and a molecular weight of 499.35 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
PubChem CID90645424
Molecular FormulaC20H15BrN6O3S
Molecular Weight499.35 g/mol
Exact Mass498.01
IUPAC Name4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2N=CN2NC(=O)CN=C32)cc1
InChIInChI=1S/C20H15BrN6O3S/c21-13-3-1-12(2-4-13)16-10-26(14-5-7-15(8-6-14)31(22,29)30)19-18(16)20-23-9-17(28)25-27(20)11-24-19/h1-8,10-11H,9H2,(H,25,28)(H2,22,29,30)
InChIKeyXVAUXIJIDQRFIA-UHFFFAOYSA-N
XLogP2.32
TPSA122.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide (CID 90645424) is 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2N=CN2NC(=O)CN=C32)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
The InChIKey is XVAUXIJIDQRFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6O3S/c21-13-3-1-12(2-4-13)16-10-26(14-5-7-15(8-6-14)31(22,29)30)19-18(16)20-23-9-17(28)25-27(20)11-24-19/h1-8,10-11H,9H2,(H,25,28)(H2,22,29,30).
What are the key properties of 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide has a molecular weight of 499.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide is sourced from PubChem (CID 90645424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).