ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate

C28H29N5O4S — CID 135126514

About ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate

ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate (PubChem CID 135126514) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
• PubChem CID: 135126514
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate
• SMILES: CCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C12CCC(CC#N)(CC1)CC2
• InChI: InChI=1S/C28H29N5O4S/c1-2-37-24(34)18-23-31-22-19-30-26-21(8-17-32(26)38(35,36)20-6-4-3-5-7-20)25(22)33(23)28-12-9-27(10-13-28,11-14-28)15-16-29/h3-8,17,19H,2,9-15,18H2,1H3
• InChIKey: JXXYGZFUHXIBEA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 119.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?

The IUPAC name of ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate (CID 135126514) is ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate.

What is the SMILES notation for ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?

The canonical SMILES for ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate is CCOC(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C12CCC(CC#N)(CC1)CC2.

What is the InChIKey of ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?

The InChIKey is JXXYGZFUHXIBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-2-37-24(34)18-23-31-22-19-30-26-21(8-17-32(26)38(35,36)20-6-4-3-5-7-20)25(22)33(23)28-12-9-27(10-13-28,11-14-28)15-16-29/h3-8,17,19H,2,9-15,18H2,1H3.

What are the key properties of ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate?

ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate has a molecular weight of 531.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)-1-bicyclo[2.2.2]octanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetate is sourced from PubChem (CID 135126514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).