[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate

C18H23N3O6S — CID 8705386

IUPAC[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCNC1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O6S/c22-16(21-12-9-19-18(21)24)13-27-17(23)14-5-7-15(8-6-14)28(25,26)20-10-3-1-2-4-11-20/h5-8H,1-4,9-13H2,(H,19,24)
InChIKeyVSPVKKYBLYSZOC-UHFFFAOYSA-N
MW409.46 g/mol
LogP0.96
Rot. Bonds5

About [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 8705386) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID8705386
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCNC1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O6S/c22-16(21-12-9-19-18(21)24)13-27-17(23)14-5-7-15(8-6-14)28(25,26)20-10-3-1-2-4-11-20/h5-8H,1-4,9-13H2,(H,19,24)
InChIKeyVSPVKKYBLYSZOC-UHFFFAOYSA-N
XLogP0.96
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
1-[2-[4-(azepan-1-ylsulfonyl)anilino]acetyl]imidazolidin-2-one
CID 155945598
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] pyridine-4-carboxylate
CID 7783725
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(dimethylamino)benzoate
CID 8533602
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
1-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetyl]imidazolidin-2-one
CID 9450840
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 8705386) is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCC(=O)N1CCNC1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is VSPVKKYBLYSZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c22-16(21-12-9-19-18(21)24)13-27-17(23)14-5-7-15(8-6-14)28(25,26)20-10-3-1-2-4-11-20/h5-8H,1-4,9-13H2,(H,19,24).
What are the key properties of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 409.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 8705386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).