4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide

C18H16N8O3S — CID 10928011

IUPAC4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide
SMILESNc1nc2c(cnn2CCc2ccc(S(N)(=O)=O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H16N8O3S/c19-18-23-16-13(17-22-15(24-26(17)18)14-2-1-9-29-14)10-21-25(16)8-7-11-3-5-12(6-4-11)30(20,27)28/h1-6,9-10H,7-8H2,(H2,19,23)(H2,20,27,28)
InChIKeyDZOGQCZPZSZUPY-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.21
Rot. Bonds5

About 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide

4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide (PubChem CID 10928011) has the molecular formula C18H16N8O3S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide
PubChem CID10928011
Molecular FormulaC18H16N8O3S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide
SMILESNc1nc2c(cnn2CCc2ccc(S(N)(=O)=O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H16N8O3S/c19-18-23-16-13(17-22-15(24-26(17)18)14-2-1-9-29-14)10-21-25(16)8-7-11-3-5-12(6-4-11)30(20,27)28/h1-6,9-10H,7-8H2,(H2,19,23)(H2,20,27,28)
InChIKeyDZOGQCZPZSZUPY-UHFFFAOYSA-N
XLogP1.21
TPSA160.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide (CID 10928011) is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide is Nc1nc2c(cnn2CCc2ccc(S(N)(=O)=O)cc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide?
The InChIKey is DZOGQCZPZSZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3S/c19-18-23-16-13(17-22-15(24-26(17)18)14-2-1-9-29-14)10-21-25(16)8-7-11-3-5-12(6-4-11)30(20,27)28/h1-6,9-10H,7-8H2,(H2,19,23)(H2,20,27,28).
What are the key properties of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide?
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide has a molecular weight of 424.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 10928011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).