4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid

C19H16N8O5S — CID 11762418

IUPAC4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H16N8O5S/c1-2-26-10-13-15(24-26)22-18(27-17(13)21-16(25-27)14-4-3-9-32-14)23-19(28)20-11-5-7-12(8-6-11)33(29,30)31/h3-10H,2H2,1H3,(H,29,30,31)(H2,20,22,23,24,28)
InChIKeyJZZSDHBUYACBNN-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.64
Rot. Bonds5

About 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid

4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid (PubChem CID 11762418) has the molecular formula C19H16N8O5S and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid
PubChem CID11762418
Molecular FormulaC19H16N8O5S
Molecular Weight468.46 g/mol
Exact Mass468.10
IUPAC Name4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H16N8O5S/c1-2-26-10-13-15(24-26)22-18(27-17(13)21-16(25-27)14-4-3-9-32-14)23-19(28)20-11-5-7-12(8-6-11)33(29,30)31/h3-10H,2H2,1H3,(H,29,30,31)(H2,20,22,23,24,28)
InChIKeyJZZSDHBUYACBNN-UHFFFAOYSA-N
XLogP2.64
TPSA169.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid (CID 11762418) is 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid is CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid?
The InChIKey is JZZSDHBUYACBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O5S/c1-2-26-10-13-15(24-26)22-18(27-17(13)21-16(25-27)14-4-3-9-32-14)23-19(28)20-11-5-7-12(8-6-11)33(29,30)31/h3-10H,2H2,1H3,(H,29,30,31)(H2,20,22,23,24,28).
What are the key properties of 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid?
4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid has a molecular weight of 468.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 11762418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).