4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H28N4O5S — CID 645259

IUPAC4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1
InChIInChI=1S/C22H28N4O5S/c27-22(17-3-4-17)26-11-9-16(10-12-26)21-24-20(25-31-21)15-5-7-19(8-6-15)32(28,29)23-14-18-2-1-13-30-18/h5-8,16-18,23H,1-4,9-14H2
InChIKeyYIRULZAXOKEDER-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.31
Rot. Bonds7

About 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 645259) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID645259
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1
InChIInChI=1S/C22H28N4O5S/c27-22(17-3-4-17)26-11-9-16(10-12-26)21-24-20(25-31-21)15-5-7-19(8-6-15)32(28,29)23-14-18-2-1-13-30-18/h5-8,16-18,23H,1-4,9-14H2
InChIKeyYIRULZAXOKEDER-UHFFFAOYSA-N
XLogP2.31
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 645259) is 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1.
What is the InChIKey of 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is YIRULZAXOKEDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c27-22(17-3-4-17)26-11-9-16(10-12-26)21-24-20(25-31-21)15-5-7-19(8-6-15)32(28,29)23-14-18-2-1-13-30-18/h5-8,16-18,23H,1-4,9-14H2.
What are the key properties of 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 460.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 645259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).