[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone

C21H23NO4S — CID 72718988

IUPAC[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C21H23NO4S/c1-14(2)13-27(24,25)15-11-22(12-15)21(23)20-16-7-3-5-9-18(16)26-19-10-6-4-8-17(19)20/h3-10,14-15,20H,11-13H2,1-2H3
InChIKeyXKWSFZXOWPGFEF-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.21
Rot. Bonds4

About [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone

[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 72718988) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID72718988
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C21H23NO4S/c1-14(2)13-27(24,25)15-11-22(12-15)21(23)20-16-7-3-5-9-18(16)26-19-10-6-4-8-17(19)20/h3-10,14-15,20H,11-13H2,1-2H3
InChIKeyXKWSFZXOWPGFEF-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone (CID 72718988) is [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone is CC(C)CS(=O)(=O)C1CN(C(=O)C2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is XKWSFZXOWPGFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14(2)13-27(24,25)15-11-22(12-15)21(23)20-16-7-3-5-9-18(16)26-19-10-6-4-8-17(19)20/h3-10,14-15,20H,11-13H2,1-2H3.
What are the key properties of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 385.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 72718988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).