4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one

C21H24N2O5S — CID 121155867

IUPAC4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
SMILESCc1cc(OC2CN(C(=O)CCS(=O)(=O)c3ccccc3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C21H24N2O5S/c1-15-11-17(12-21(25)23(15)16-7-8-16)28-18-13-22(14-18)20(24)9-10-29(26,27)19-5-3-2-4-6-19/h2-6,11-12,16,18H,7-10,13-14H2,1H3
InChIKeyIIEYSHDREJIPLG-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.95
Rot. Bonds7

About 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one

4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one (PubChem CID 121155867) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one.

Molecular Properties

Compound Name4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
PubChem CID121155867
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
SMILESCc1cc(OC2CN(C(=O)CCS(=O)(=O)c3ccccc3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C21H24N2O5S/c1-15-11-17(12-21(25)23(15)16-7-8-16)28-18-13-22(14-18)20(24)9-10-29(26,27)19-5-3-2-4-6-19/h2-6,11-12,16,18H,7-10,13-14H2,1H3
InChIKeyIIEYSHDREJIPLG-UHFFFAOYSA-N
XLogP1.95
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The IUPAC name of 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one (CID 121155867) is 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one.
What is the SMILES notation for 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The canonical SMILES for 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one is Cc1cc(OC2CN(C(=O)CCS(=O)(=O)c3ccccc3)C2)cc(=O)n1C1CC1.
What is the InChIKey of 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
The InChIKey is IIEYSHDREJIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-11-17(12-21(25)23(15)16-7-8-16)28-18-13-22(14-18)20(24)9-10-29(26,27)19-5-3-2-4-6-19/h2-6,11-12,16,18H,7-10,13-14H2,1H3.
What are the key properties of 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one?
4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one has a molecular weight of 416.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one is sourced from PubChem (CID 121155867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).