2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C17H22N2O4S — CID 95753378

IUPAC2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2=Cc3ccccc3OC2)CC1
InChIInChI=1S/C17H22N2O4S/c1-24(21,22)11-10-18-6-8-19(9-7-18)17(20)15-12-14-4-2-3-5-16(14)23-13-15/h2-5,12H,6-11,13H2,1H3
InChIKeyZVNXWVOOTMFXCG-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.65
Rot. Bonds4

About 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 95753378) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID95753378
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2=Cc3ccccc3OC2)CC1
InChIInChI=1S/C17H22N2O4S/c1-24(21,22)11-10-18-6-8-19(9-7-18)17(20)15-12-14-4-2-3-5-16(14)23-13-15/h2-5,12H,6-11,13H2,1H3
InChIKeyZVNXWVOOTMFXCG-UHFFFAOYSA-N
XLogP0.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 95753378) is 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)C2=Cc3ccccc3OC2)CC1.
What is the InChIKey of 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is ZVNXWVOOTMFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-24(21,22)11-10-18-6-8-19(9-7-18)17(20)15-12-14-4-2-3-5-16(14)23-13-15/h2-5,12H,6-11,13H2,1H3.
What are the key properties of 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 350.44 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 95753378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).