(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C14H19IN2O3S — CID 95753470

IUPAC(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C14H19IN2O3S/c1-21(19,20)11-10-16-6-8-17(9-7-16)14(18)12-4-2-3-5-13(12)15/h2-5H,6-11H2,1H3
InChIKeyCETXZDINWFAVPU-UHFFFAOYSA-N
MW422.29 g/mol
LogP1.09
Rot. Bonds4

About (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 95753470) has the molecular formula C14H19IN2O3S and a molecular weight of 422.29 g/mol. Its IUPAC name is (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID95753470
Molecular FormulaC14H19IN2O3S
Molecular Weight422.29 g/mol
Exact Mass422.02
IUPAC Name(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C14H19IN2O3S/c1-21(19,20)11-10-16-6-8-17(9-7-16)14(18)12-4-2-3-5-13(12)15/h2-5H,6-11H2,1H3
InChIKeyCETXZDINWFAVPU-UHFFFAOYSA-N
XLogP1.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 56571912
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 56533667
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 72903607
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 56571935
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533673
(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one
CID 119299649

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 95753470) is (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is CETXZDINWFAVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3S/c1-21(19,20)11-10-16-6-8-17(9-7-16)14(18)12-4-2-3-5-13(12)15/h2-5H,6-11H2,1H3.
What are the key properties of (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 422.29 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 95753470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).