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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide

C22H24N8O5S — CID 11813241

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]-N,N-bis(2-hydroxyethyl)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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide (PubChem CID 11813241) has the molecular formula C22H24N8O5S and a molecular weight of 512.55 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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
• PubChem CID: 11813241
• Molecular Formula: C22H24N8O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.16
• IUPAC Name: 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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
• SMILES: Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C22H24N8O5S/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-13-35-18)14-24-29(20)8-7-15-3-5-16(6-4-15)36(33,34)28(9-11-31)10-12-32/h1-6,13-14,31-32H,7-12H2,(H2,23,26)
• InChIKey: CNEVAKTYBKERIS-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 177.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-N,N-bis(2-hydroxyethyl)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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide (CID 11813241) 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]-N,N-bis(2-hydroxyethyl)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]-N,N-bis(2-hydroxyethyl)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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide is Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide?

The InChIKey is CNEVAKTYBKERIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O5S/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-13-35-18)14-24-29(20)8-7-15-3-5-16(6-4-15)36(33,34)28(9-11-31)10-12-32/h1-6,13-14,31-32H,7-12H2,(H2,23,26).

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]-N,N-bis(2-hydroxyethyl)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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 512.55 g/mol, XLogP of 0.53, 10 rotatable bonds, 3 hydrogen bond donors, and 12 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]-N,N-bis(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 11813241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).