4-[2-[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]ethyl]benzenesulfonic acid

C18H15N7O4S — CID 11048163

IUPAC4-[2-[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]ethyl]benzenesulfonic acid
SMILESNc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H15N7O4S/c19-18-22-16-13(17-21-15(23-25(17)18)14-2-1-9-29-14)10-20-24(16)8-7-11-3-5-12(6-4-11)30(26,27)28/h1-6,9-10H,7-8H2,(H2,19,22)(H,26,27,28)
InChIKeyZWERJHJGEYCEAU-UHFFFAOYSA-N
MW425.43 g/mol
LogP1.81
Rot. Bonds5

About 4-[2-[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]ethyl]benzenesulfonic acid

4-[2-[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]ethyl]benzenesulfonic acid (PubChem CID 11048163) has the molecular formula C18H15N7O4S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-[2-[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]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[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]ethyl]benzenesulfonic acid
PubChem CID11048163
Molecular FormulaC18H15N7O4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Name4-[2-[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]ethyl]benzenesulfonic acid
SMILESNc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H15N7O4S/c19-18-22-16-13(17-21-15(23-25(17)18)14-2-1-9-29-14)10-20-24(16)8-7-11-3-5-12(6-4-11)30(26,27)28/h1-6,9-10H,7-8H2,(H2,19,22)(H,26,27,28)
InChIKeyZWERJHJGEYCEAU-UHFFFAOYSA-N
XLogP1.81
TPSA154.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[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]ethyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[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]ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[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]ethyl]benzenesulfonic acid (CID 11048163) is 4-[2-[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]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[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]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[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]ethyl]benzenesulfonic acid is Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-[2-[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]ethyl]benzenesulfonic acid?
The InChIKey is ZWERJHJGEYCEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O4S/c19-18-22-16-13(17-21-15(23-25(17)18)14-2-1-9-29-14)10-20-24(16)8-7-11-3-5-12(6-4-11)30(26,27)28/h1-6,9-10H,7-8H2,(H2,19,22)(H,26,27,28).
What are the key properties of 4-[2-[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]ethyl]benzenesulfonic acid?
4-[2-[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]ethyl]benzenesulfonic acid has a molecular weight of 425.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[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]ethyl]benzenesulfonic acid is sourced from PubChem (CID 11048163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).