(4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone

C19H20N2O4S — CID 1245208

IUPAC(4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H20N2O4S/c1-26(23,24)21-12-10-20(11-13-21)19(22)18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)18/h2-9,18H,10-13H2,1H3
InChIKeyOCFHHPIJMFREHK-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.03
Rot. Bonds2

About (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone

(4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone (PubChem CID 1245208) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone
PubChem CID1245208
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H20N2O4S/c1-26(23,24)21-12-10-20(11-13-21)19(22)18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)18/h2-9,18H,10-13H2,1H3
InChIKeyOCFHHPIJMFREHK-UHFFFAOYSA-N
XLogP2.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone (CID 1245208) is (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone is CS(=O)(=O)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone?
The InChIKey is OCFHHPIJMFREHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-26(23,24)21-12-10-20(11-13-21)19(22)18-14-6-2-4-8-16(14)25-17-9-5-3-7-15(17)18/h2-9,18H,10-13H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone?
(4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone has a molecular weight of 372.45 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 1245208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).