4-[[11-ethyl-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

C19H15FN8O4S — CID 10917667

IUPAC4-[[11-ethyl-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
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H15FN8O4S/c1-2-27-10-13-15(25-27)23-18(28-17(13)22-16(26-28)14-4-3-9-32-14)24-19(29)21-11-5-7-12(8-6-11)33(20,30)31/h3-10H,2H2,1H3,(H2,21,23,24,25,29)
InChIKeyKMFFNBZQRKLUFF-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.06
Rot. Bonds5

About 4-[[11-ethyl-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-ethyl-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 10917667) has the molecular formula C19H15FN8O4S and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-[[11-ethyl-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-ethyl-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 CID10917667
Molecular FormulaC19H15FN8O4S
Molecular Weight470.45 g/mol
Exact Mass470.09
IUPAC Name4-[[11-ethyl-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
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H15FN8O4S/c1-2-27-10-13-15(25-27)23-18(28-17(13)22-16(26-28)14-4-3-9-32-14)24-19(29)21-11-5-7-12(8-6-11)33(20,30)31/h3-10H,2H2,1H3,(H2,21,23,24,25,29)
InChIKeyKMFFNBZQRKLUFF-UHFFFAOYSA-N
XLogP3.06
TPSA149.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[11-ethyl-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-ethyl-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-ethyl-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 10917667) is 4-[[11-ethyl-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-ethyl-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-ethyl-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 CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)F)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 4-[[11-ethyl-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 KMFFNBZQRKLUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8O4S/c1-2-27-10-13-15(25-27)23-18(28-17(13)22-16(26-28)14-4-3-9-32-14)24-19(29)21-11-5-7-12(8-6-11)33(20,30)31/h3-10H,2H2,1H3,(H2,21,23,24,25,29).
What are the key properties of 4-[[11-ethyl-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-ethyl-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 470.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[11-ethyl-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 10917667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).