5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C23H25FN4O4S — CID 110200453

IUPAC5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(F)c2)CCCC(c2nc(-c3ccccc3)no2)CCN1
InChIInChI=1S/C23H25FN4O4S/c24-19-9-4-10-20(16-19)33(30,31)28-14-5-8-18(11-13-25-21(29)12-15-28)23-26-22(27-32-23)17-6-2-1-3-7-17/h1-4,6-7,9-10,16,18H,5,8,11-15H2,(H,25,29)
InChIKeySUILJUCPQSDMQW-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.34
Rot. Bonds4

About 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200453) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200453
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(F)c2)CCCC(c2nc(-c3ccccc3)no2)CCN1
InChIInChI=1S/C23H25FN4O4S/c24-19-9-4-10-20(16-19)33(30,31)28-14-5-8-18(11-13-25-21(29)12-15-28)23-26-22(27-32-23)17-6-2-1-3-7-17/h1-4,6-7,9-10,16,18H,5,8,11-15H2,(H,25,29)
InChIKeySUILJUCPQSDMQW-UHFFFAOYSA-N
XLogP3.34
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200453) is 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is O=C1CCN(S(=O)(=O)c2cccc(F)c2)CCCC(c2nc(-c3ccccc3)no2)CCN1.
What is the InChIKey of 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is SUILJUCPQSDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c24-19-9-4-10-20(16-19)33(30,31)28-14-5-8-18(11-13-25-21(29)12-15-28)23-26-22(27-32-23)17-6-2-1-3-7-17/h1-4,6-7,9-10,16,18H,5,8,11-15H2,(H,25,29).
What are the key properties of 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 472.54 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfonyl-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).