4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid

C19H17N7O4S — CID 10993869

IUPAC4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid
SMILESNc1nc2c(cnn2CCCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N7O4S/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-30-15)11-21-25(17)9-1-3-12-5-7-13(8-6-12)31(27,28)29/h2,4-8,10-11H,1,3,9H2,(H2,20,23)(H,27,28,29)
InChIKeyQTZKVEDESUEFBV-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.20
Rot. Bonds6

About 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid

4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid (PubChem CID 10993869) has the molecular formula C19H17N7O4S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid
PubChem CID10993869
Molecular FormulaC19H17N7O4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid
SMILESNc1nc2c(cnn2CCCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N7O4S/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-30-15)11-21-25(17)9-1-3-12-5-7-13(8-6-12)31(27,28)29/h2,4-8,10-11H,1,3,9H2,(H2,20,23)(H,27,28,29)
InChIKeyQTZKVEDESUEFBV-UHFFFAOYSA-N
XLogP2.20
TPSA154.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid?
The IUPAC name of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid (CID 10993869) is 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid is Nc1nc2c(cnn2CCCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid?
The InChIKey is QTZKVEDESUEFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4S/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-30-15)11-21-25(17)9-1-3-12-5-7-13(8-6-12)31(27,28)29/h2,4-8,10-11H,1,3,9H2,(H2,20,23)(H,27,28,29).
What are the key properties of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid?
4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid has a molecular weight of 439.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenesulfonic acid is sourced from PubChem (CID 10993869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).