1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea

C13H24N2O7S2 — CID 57006341

IUPAC1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea
SMILESCCS(=O)(=O)C=COCCNC(=O)NCCOC=CS(=O)(=O)CC
InChIInChI=1S/C13H24N2O7S2/c1-3-23(17,18)11-9-21-7-5-14-13(16)15-6-8-22-10-12-24(19,20)4-2/h9-12H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyPPLBEKAXSPKEOS-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.13
Rot. Bonds12

About 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea

1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea (PubChem CID 57006341) has the molecular formula C13H24N2O7S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea.

Molecular Properties

Compound Name1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea
PubChem CID57006341
Molecular FormulaC13H24N2O7S2
Molecular Weight384.48 g/mol
Exact Mass384.10
IUPAC Name1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea
SMILESCCS(=O)(=O)C=COCCNC(=O)NCCOC=CS(=O)(=O)CC
InChIInChI=1S/C13H24N2O7S2/c1-3-23(17,18)11-9-21-7-5-14-13(16)15-6-8-22-10-12-24(19,20)4-2/h9-12H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyPPLBEKAXSPKEOS-UHFFFAOYSA-N
XLogP0.13
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea?
The IUPAC name of 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea (CID 57006341) is 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea.
What is the SMILES notation for 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea?
The canonical SMILES for 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea is CCS(=O)(=O)C=COCCNC(=O)NCCOC=CS(=O)(=O)CC.
What is the InChIKey of 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea?
The InChIKey is PPLBEKAXSPKEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O7S2/c1-3-23(17,18)11-9-21-7-5-14-13(16)15-6-8-22-10-12-24(19,20)4-2/h9-12H,3-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea?
1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea has a molecular weight of 384.48 g/mol, XLogP of 0.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2-ethylsulfonylethenoxy)ethyl]urea is sourced from PubChem (CID 57006341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).