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]benzenesulfonyl fluoride

C21H19FN8O4S — CID 11134857

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]benzenesulfonyl fluoride
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H19FN8O4S/c1-2-3-10-29-12-15-17(27-29)25-20(30-19(15)24-18(28-30)16-5-4-11-34-16)26-21(31)23-13-6-8-14(9-7-13)35(22,32)33/h4-9,11-12H,2-3,10H2,1H3,(H2,23,25,26,27,31)
InChIKeyXZCCODAIRFTVIB-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.84
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]benzenesulfonyl fluoride

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]benzenesulfonyl fluoride (PubChem CID 11134857) has the molecular formula C21H19FN8O4S and a molecular weight of 498.50 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]benzenesulfonyl fluoride.

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]benzenesulfonyl fluoride
PubChem CID11134857
Molecular FormulaC21H19FN8O4S
Molecular Weight498.50 g/mol
Exact Mass498.12
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]benzenesulfonyl fluoride
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H19FN8O4S/c1-2-3-10-29-12-15-17(27-29)25-20(30-19(15)24-18(28-30)16-5-4-11-34-16)26-21(31)23-13-6-8-14(9-7-13)35(22,32)33/h4-9,11-12H,2-3,10H2,1H3,(H2,23,25,26,27,31)
InChIKeyXZCCODAIRFTVIB-UHFFFAOYSA-N
XLogP3.84
TPSA149.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]benzenesulfonyl fluoride 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]benzenesulfonyl fluoride?
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]benzenesulfonyl fluoride (CID 11134857) 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]benzenesulfonyl fluoride.
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]benzenesulfonyl fluoride?
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]benzenesulfonyl fluoride is CCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)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]benzenesulfonyl fluoride?
The InChIKey is XZCCODAIRFTVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8O4S/c1-2-3-10-29-12-15-17(27-29)25-20(30-19(15)24-18(28-30)16-5-4-11-34-16)26-21(31)23-13-6-8-14(9-7-13)35(22,32)33/h4-9,11-12H,2-3,10H2,1H3,(H2,23,25,26,27,31).
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]benzenesulfonyl fluoride?
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]benzenesulfonyl fluoride has a molecular weight of 498.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 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]benzenesulfonyl fluoride is sourced from PubChem (CID 11134857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).