[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H19FN4O7S — CID 25102434

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H19FN4O7S/c21-14-3-1-12(9-17(14)33(29,30)25-5-7-31-8-6-25)19(27)32-11-18(26)22-13-2-4-15-16(10-13)24-20(28)23-15/h1-4,9-10H,5-8,11H2,(H,22,26)(H2,23,24,28)
InChIKeyDIGNRHRGKMDSPW-UHFFFAOYSA-N
MW478.46 g/mol
LogP0.81
Rot. Bonds6

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 25102434) has the molecular formula C20H19FN4O7S and a molecular weight of 478.46 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID25102434
Molecular FormulaC20H19FN4O7S
Molecular Weight478.46 g/mol
Exact Mass478.10
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H19FN4O7S/c21-14-3-1-12(9-17(14)33(29,30)25-5-7-31-8-6-25)19(27)32-11-18(26)22-13-2-4-15-16(10-13)24-20(28)23-15/h1-4,9-10H,5-8,11H2,(H,22,26)(H2,23,24,28)
InChIKeyDIGNRHRGKMDSPW-UHFFFAOYSA-N
XLogP0.81
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 25102434) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DIGNRHRGKMDSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O7S/c21-14-3-1-12(9-17(14)33(29,30)25-5-7-31-8-6-25)19(27)32-11-18(26)22-13-2-4-15-16(10-13)24-20(28)23-15/h1-4,9-10H,5-8,11H2,(H,22,26)(H2,23,24,28).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 478.46 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 25102434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).