[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate

C27H23N3O5S — CID 148521070

IUPAC[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
SMILESO=C(Cc1ccccn1)OC1CN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C27H23N3O5S/c31-25(15-22-7-1-2-13-28-22)35-23-16-30(17-23)27(32)21-11-9-19(10-12-21)18-36(33,34)24-8-3-5-20-6-4-14-29-26(20)24/h1-14,23H,15-18H2
InChIKeyMOKMYNNTBJEBRP-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.21
Rot. Bonds7

About [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate

[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate (PubChem CID 148521070) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate.

Molecular Properties

Compound Name[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
PubChem CID148521070
Molecular FormulaC27H23N3O5S
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC Name[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
SMILESO=C(Cc1ccccn1)OC1CN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C27H23N3O5S/c31-25(15-22-7-1-2-13-28-22)35-23-16-30(17-23)27(32)21-11-9-19(10-12-21)18-36(33,34)24-8-3-5-20-6-4-14-29-26(20)24/h1-14,23H,15-18H2
InChIKeyMOKMYNNTBJEBRP-UHFFFAOYSA-N
XLogP3.21
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate with MolForge

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Related Compounds

[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
CID 147745228
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
CID 149020836
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946
[1-[4-(quinolin-8-ylsulfonylamino)benzoyl]azetidin-3-yl] pyridine-2-carboxylate
CID 57383378
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[4-(1-phenylethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159349787
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147586583
[4-(4-ethylsulfanylphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147841218

Frequently Asked Questions

What is the IUPAC name of [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
The IUPAC name of [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate (CID 148521070) is [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate.
What is the SMILES notation for [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
The canonical SMILES for [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate is O=C(Cc1ccccn1)OC1CN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)C1.
What is the InChIKey of [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
The InChIKey is MOKMYNNTBJEBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c31-25(15-22-7-1-2-13-28-22)35-23-16-30(17-23)27(32)21-11-9-19(10-12-21)18-36(33,34)24-8-3-5-20-6-4-14-29-26(20)24/h1-14,23H,15-18H2.
What are the key properties of [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate has a molecular weight of 501.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 148521070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).