3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one

C16H18N4O3S — CID 121187360

IUPAC3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C16H18N4O3S/c21-15(7-10-24(22,23)14-5-2-1-3-6-14)20-11-13(12-20)19-16-17-8-4-9-18-16/h1-6,8-9,13H,7,10-12H2,(H,17,18,19)
InChIKeyUOQUDVPSIARTTM-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.96
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one (PubChem CID 121187360) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
PubChem CID121187360
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C16H18N4O3S/c21-15(7-10-24(22,23)14-5-2-1-3-6-14)20-11-13(12-20)19-16-17-8-4-9-18-16/h1-6,8-9,13H,7,10-12H2,(H,17,18,19)
InChIKeyUOQUDVPSIARTTM-UHFFFAOYSA-N
XLogP0.96
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one (CID 121187360) is 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CC(Nc2ncccn2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
The InChIKey is UOQUDVPSIARTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-15(7-10-24(22,23)14-5-2-1-3-6-14)20-11-13(12-20)19-16-17-8-4-9-18-16/h1-6,8-9,13H,7,10-12H2,(H,17,18,19).
What are the key properties of 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one has a molecular weight of 346.41 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 121187360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).