ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate

C25H29N3O10S2 — CID 11319343

About ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate

ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 11319343) has the molecular formula C25H29N3O10S2 and a molecular weight of 595.65 g/mol. Its IUPAC name is ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• PubChem CID: 11319343
• Molecular Formula: C25H29N3O10S2
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.13
• IUPAC Name: ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(S(=O)(=O)CC)cc(C(=O)CN2Cc3cc(/C(N)=N\O)ccc3C2=O)cc1S(=O)(=O)CC
• InChI: InChI=1S/C25H29N3O10S2/c1-4-37-22(30)14-38-23-20(39(33,34)5-2)10-16(11-21(23)40(35,36)6-3)19(29)13-28-12-17-9-15(24(26)27-32)7-8-18(17)25(28)31/h7-11,32H,4-6,12-14H2,1-3H3,(H2,26,27)
• InChIKey: VCXYBKJBDYIKMA-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 199.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 11319343) is ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is CCOC(=O)COc1c(S(=O)(=O)CC)cc(C(=O)CN2Cc3cc(/C(N)=N\O)ccc3C2=O)cc1S(=O)(=O)CC.

What is the InChIKey of ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The InChIKey is VCXYBKJBDYIKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O10S2/c1-4-37-22(30)14-38-23-20(39(33,34)5-2)10-16(11-21(23)40(35,36)6-3)19(29)13-28-12-17-9-15(24(26)27-32)7-8-18(17)25(28)31/h7-11,32H,4-6,12-14H2,1-3H3,(H2,26,27).

What are the key properties of ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 595.65 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 11319343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).