(4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone

C21H21N3O3S — CID 1261952

IUPAC(4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)24-13-11-23(12-14-24)21(25)18-15-20(16-7-3-2-4-8-16)22-19-10-6-5-9-17(18)19/h2-10,15H,11-14H2,1H3
InChIKeyIVSKCHIOVXERHG-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.62
Rot. Bonds3

About (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone

(4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone (PubChem CID 1261952) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone
PubChem CID1261952
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)24-13-11-23(12-14-24)21(25)18-15-20(16-7-3-2-4-8-16)22-19-10-6-5-9-17(18)19/h2-10,15H,11-14H2,1H3
InChIKeyIVSKCHIOVXERHG-UHFFFAOYSA-N
XLogP2.62
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.62
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)-(2-phenylquinolin-4-yl)methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone (CID 1261952) is (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone?
The InChIKey is IVSKCHIOVXERHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-28(26,27)24-13-11-23(12-14-24)21(25)18-15-20(16-7-3-2-4-8-16)22-19-10-6-5-9-17(18)19/h2-10,15H,11-14H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone?
(4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone has a molecular weight of 395.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone is sourced from PubChem (CID 1261952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).