4-[[4-(furan-2-yl)-11-propyl-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

C20H18N8O5S — CID 11070905

IUPAC4-[[4-(furan-2-yl)-11-propyl-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
SMILESCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H18N8O5S/c1-2-9-27-11-14-16(25-27)23-19(28-18(14)22-17(26-28)15-4-3-10-33-15)24-20(29)21-12-5-7-13(8-6-12)34(30,31)32/h3-8,10-11H,2,9H2,1H3,(H,30,31,32)(H2,21,23,24,25,29)
InChIKeyMBCAQKYUCSIGAF-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.03
Rot. Bonds6

About 4-[[4-(furan-2-yl)-11-propyl-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-[[4-(furan-2-yl)-11-propyl-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 11070905) has the molecular formula C20H18N8O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is 4-[[4-(furan-2-yl)-11-propyl-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-[[4-(furan-2-yl)-11-propyl-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 CID11070905
Molecular FormulaC20H18N8O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Name4-[[4-(furan-2-yl)-11-propyl-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
SMILESCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H18N8O5S/c1-2-9-27-11-14-16(25-27)23-19(28-18(14)22-17(26-28)15-4-3-10-33-15)24-20(29)21-12-5-7-13(8-6-12)34(30,31)32/h3-8,10-11H,2,9H2,1H3,(H,30,31,32)(H2,21,23,24,25,29)
InChIKeyMBCAQKYUCSIGAF-UHFFFAOYSA-N
XLogP3.03
TPSA169.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[4-(furan-2-yl)-11-propyl-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-[[4-(furan-2-yl)-11-propyl-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-[[4-(furan-2-yl)-11-propyl-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 11070905) is 4-[[4-(furan-2-yl)-11-propyl-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-[[4-(furan-2-yl)-11-propyl-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-[[4-(furan-2-yl)-11-propyl-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 CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 4-[[4-(furan-2-yl)-11-propyl-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 MBCAQKYUCSIGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O5S/c1-2-9-27-11-14-16(25-27)23-19(28-18(14)22-17(26-28)15-4-3-10-33-15)24-20(29)21-12-5-7-13(8-6-12)34(30,31)32/h3-8,10-11H,2,9H2,1H3,(H,30,31,32)(H2,21,23,24,25,29).
What are the key properties of 4-[[4-(furan-2-yl)-11-propyl-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-[[4-(furan-2-yl)-11-propyl-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 482.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-yl)-11-propyl-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 11070905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).