4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide

C19H14N6O2S — CID 44456709

IUPAC4-(12-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
SMILESC1=CC=C(C=C1)C2=CN(C3=C2C4=NC=NN4C=N3)C5=CC=C(C=C5)S(=O)(=O)N
InChIInChI=1S/C19H14N6O2S/c20-28(26,27)15-8-6-14(7-9-15)24-10-16(13-4-2-1-3-5-13)17-18(24)22-12-25-19(17)21-11-23-25/h1-12H,(H2,20,26,27)
InChIKeyZJBGXHKPVTTWOH-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.40
Rot. Bonds3

About 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide

4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide (PubChem CID 44456709) has the molecular formula C19H14N6O2S and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-(12-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
PubChem CID44456709
Molecular FormulaC19H14N6O2S
Molecular Weight390.40 g/mol
Exact Mass390.09
IUPAC Name4-(12-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
SMILESC1=CC=C(C=C1)C2=CN(C3=C2C4=NC=NN4C=N3)C5=CC=C(C=C5)S(=O)(=O)N
InChIInChI=1S/C19H14N6O2S/c20-28(26,27)15-8-6-14(7-9-15)24-10-16(13-4-2-1-3-5-13)17-18(24)22-12-25-19(17)21-11-23-25/h1-12H,(H2,20,26,27)
InChIKeyZJBGXHKPVTTWOH-UHFFFAOYSA-N
XLogP2.40
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity656

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide?
The IUPAC name of 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide (CID 44456709) is 4-(12-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide.
What is the SMILES notation for 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide?
The canonical SMILES for 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide is C1=CC=C(C=C1)C2=CN(C3=C2C4=NC=NN4C=N3)C5=CC=C(C=C5)S(=O)(=O)N.
What is the InChIKey of 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide?
The InChIKey is ZJBGXHKPVTTWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c20-28(26,27)15-8-6-14(7-9-15)24-10-16(13-4-2-1-3-5-13)17-18(24)22-12-25-19(17)21-11-23-25/h1-12H,(H2,20,26,27).
What are the key properties of 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide?
4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide has a molecular weight of 390.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide is sourced from PubChem (CID 44456709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).