4-[[11-butyl-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

C21H20N8O5S — CID 11123887

IUPAC4-[[11-butyl-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
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H20N8O5S/c1-2-3-10-28-12-15-17(26-28)24-20(29-19(15)23-18(27-29)16-5-4-11-34-16)25-21(30)22-13-6-8-14(9-7-13)35(31,32)33/h4-9,11-12H,2-3,10H2,1H3,(H,31,32,33)(H2,22,24,25,26,30)
InChIKeyCUKROFJHIKPBQG-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.42
Rot. Bonds7

About 4-[[11-butyl-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-butyl-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 11123887) has the molecular formula C21H20N8O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[[11-butyl-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-butyl-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 CID11123887
Molecular FormulaC21H20N8O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name4-[[11-butyl-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
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H20N8O5S/c1-2-3-10-28-12-15-17(26-28)24-20(29-19(15)23-18(27-29)16-5-4-11-34-16)25-21(30)22-13-6-8-14(9-7-13)35(31,32)33/h4-9,11-12H,2-3,10H2,1H3,(H,31,32,33)(H2,22,24,25,26,30)
InChIKeyCUKROFJHIKPBQG-UHFFFAOYSA-N
XLogP3.42
TPSA169.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[11-butyl-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-butyl-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-butyl-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 11123887) is 4-[[11-butyl-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-butyl-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-butyl-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 CCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 4-[[11-butyl-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 CUKROFJHIKPBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O5S/c1-2-3-10-28-12-15-17(26-28)24-20(29-19(15)23-18(27-29)16-5-4-11-34-16)25-21(30)22-13-6-8-14(9-7-13)35(31,32)33/h4-9,11-12H,2-3,10H2,1H3,(H,31,32,33)(H2,22,24,25,26,30).
What are the key properties of 4-[[11-butyl-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-butyl-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 496.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[11-butyl-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 11123887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).