3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one

C16H18FN3O4S — CID 67267180

IUPAC3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one
SMILESCN(C)c1noc(C(F)(C2CCC(=O)C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H18FN3O4S/c1-20(2)15-18-14(24-19-15)16(17,11-8-9-12(21)10-11)25(22,23)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyNCGDNEGPJKJKBD-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.10
Rot. Bonds5

About 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one

3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one (PubChem CID 67267180) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one
PubChem CID67267180
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one
SMILESCN(C)c1noc(C(F)(C2CCC(=O)C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H18FN3O4S/c1-20(2)15-18-14(24-19-15)16(17,11-8-9-12(21)10-11)25(22,23)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyNCGDNEGPJKJKBD-UHFFFAOYSA-N
XLogP2.10
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one?
The IUPAC name of 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one (CID 67267180) is 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one.
What is the SMILES notation for 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one?
The canonical SMILES for 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one is CN(C)c1noc(C(F)(C2CCC(=O)C2)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one?
The InChIKey is NCGDNEGPJKJKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-20(2)15-18-14(24-19-15)16(17,11-8-9-12(21)10-11)25(22,23)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one?
3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one has a molecular weight of 367.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclopentan-1-one is sourced from PubChem (CID 67267180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).