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]benzenesulfonyl fluoride

C20H17FN8O4S — CID 10390605

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]benzenesulfonyl fluoride
SMILESCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H17FN8O4S/c1-2-9-28-11-14-16(26-28)24-19(29-18(14)23-17(27-29)15-4-3-10-33-15)25-20(30)22-12-5-7-13(8-6-12)34(21,31)32/h3-8,10-11H,2,9H2,1H3,(H2,22,24,25,26,30)
InChIKeyXOLUPBLUZGIGNN-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.45
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]benzenesulfonyl fluoride

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]benzenesulfonyl fluoride (PubChem CID 10390605) has the molecular formula C20H17FN8O4S and a molecular weight of 484.47 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]benzenesulfonyl fluoride.

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]benzenesulfonyl fluoride
PubChem CID10390605
Molecular FormulaC20H17FN8O4S
Molecular Weight484.47 g/mol
Exact Mass484.11
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]benzenesulfonyl fluoride
SMILESCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H17FN8O4S/c1-2-9-28-11-14-16(26-28)24-19(29-18(14)23-17(27-29)15-4-3-10-33-15)25-20(30)22-12-5-7-13(8-6-12)34(21,31)32/h3-8,10-11H,2,9H2,1H3,(H2,22,24,25,26,30)
InChIKeyXOLUPBLUZGIGNN-UHFFFAOYSA-N
XLogP3.45
TPSA149.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]benzenesulfonyl fluoride 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]benzenesulfonyl fluoride?
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]benzenesulfonyl fluoride (CID 10390605) 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]benzenesulfonyl fluoride.
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]benzenesulfonyl fluoride?
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]benzenesulfonyl fluoride is CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)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]benzenesulfonyl fluoride?
The InChIKey is XOLUPBLUZGIGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O4S/c1-2-9-28-11-14-16(26-28)24-19(29-18(14)23-17(27-29)15-4-3-10-33-15)25-20(30)22-12-5-7-13(8-6-12)34(21,31)32/h3-8,10-11H,2,9H2,1H3,(H2,22,24,25,26,30).
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]benzenesulfonyl fluoride?
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]benzenesulfonyl fluoride has a molecular weight of 484.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 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]benzenesulfonyl fluoride is sourced from PubChem (CID 10390605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).