2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide

C24H26N4O8S4 — CID 3712498

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCSSCCNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N4O8S4/c29-21-17-5-1-2-6-18(17)22(30)27(21)11-15-39(33,34)25-9-13-37-38-14-10-26-40(35,36)16-12-28-23(31)19-7-3-4-8-20(19)24(28)32/h1-8,25-26H,9-16H2
InChIKeyVJSXYMSOIVDFCI-UHFFFAOYSA-N
MW626.76 g/mol
LogP0.80
Rot. Bonds15

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide (PubChem CID 3712498) has the molecular formula C24H26N4O8S4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide
PubChem CID3712498
Molecular FormulaC24H26N4O8S4
Molecular Weight626.76 g/mol
Exact Mass626.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCSSCCNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N4O8S4/c29-21-17-5-1-2-6-18(17)22(30)27(21)11-15-39(33,34)25-9-13-37-38-14-10-26-40(35,36)16-12-28-23(31)19-7-3-4-8-20(19)24(28)32/h1-8,25-26H,9-16H2
InChIKeyVJSXYMSOIVDFCI-UHFFFAOYSA-N
XLogP0.80
TPSA167.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide (CID 3712498) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCSSCCNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide?
The InChIKey is VJSXYMSOIVDFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O8S4/c29-21-17-5-1-2-6-18(17)22(30)27(21)11-15-39(33,34)25-9-13-37-38-14-10-26-40(35,36)16-12-28-23(31)19-7-3-4-8-20(19)24(28)32/h1-8,25-26H,9-16H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide?
2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide has a molecular weight of 626.76 g/mol, XLogP of 0.80, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]ethyldisulfanyl]ethyl]ethanesulfonamide is sourced from PubChem (CID 3712498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).