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

C18H13FN8O4S — CID 10884945

IUPAC4-[[4-(furan-2-yl)-11-methyl-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
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C18H13FN8O4S/c1-26-9-12-14(24-26)22-17(27-16(12)21-15(25-27)13-3-2-8-31-13)23-18(28)20-10-4-6-11(7-5-10)32(19,29)30/h2-9H,1H3,(H2,20,22,23,24,28)
InChIKeyYIWARMDGPGTTIM-UHFFFAOYSA-N
MW456.42 g/mol
LogP2.57
Rot. Bonds4

About 4-[[4-(furan-2-yl)-11-methyl-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-methyl-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 10884945) has the molecular formula C18H13FN8O4S and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-[[4-(furan-2-yl)-11-methyl-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-methyl-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 CID10884945
Molecular FormulaC18H13FN8O4S
Molecular Weight456.42 g/mol
Exact Mass456.08
IUPAC Name4-[[4-(furan-2-yl)-11-methyl-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
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C18H13FN8O4S/c1-26-9-12-14(24-26)22-17(27-16(12)21-15(25-27)13-3-2-8-31-13)23-18(28)20-10-4-6-11(7-5-10)32(19,29)30/h2-9H,1H3,(H2,20,22,23,24,28)
InChIKeyYIWARMDGPGTTIM-UHFFFAOYSA-N
XLogP2.57
TPSA149.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-(furan-2-yl)-11-methyl-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-methyl-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-methyl-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 10884945) is 4-[[4-(furan-2-yl)-11-methyl-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-methyl-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-methyl-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 Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 4-[[4-(furan-2-yl)-11-methyl-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 YIWARMDGPGTTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN8O4S/c1-26-9-12-14(24-26)22-17(27-16(12)21-15(25-27)13-3-2-8-31-13)23-18(28)20-10-4-6-11(7-5-10)32(19,29)30/h2-9H,1H3,(H2,20,22,23,24,28).
What are the key properties of 4-[[4-(furan-2-yl)-11-methyl-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-methyl-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 456.42 g/mol, XLogP of 2.57, 4 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-methyl-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 10884945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).