2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C16H17ClN2O3S — CID 2405875

IUPAC2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H17ClN2O3S/c17-12-16(20)18-7-9-19(10-8-18)23(21,22)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11H,7-10,12H2
InChIKeyOVNFLIPONNNICV-UHFFFAOYSA-N
MW352.84 g/mol
LogP1.91
Rot. Bonds3

About 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 2405875) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID2405875
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H17ClN2O3S/c17-12-16(20)18-7-9-19(10-8-18)23(21,22)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11H,7-10,12H2
InChIKeyOVNFLIPONNNICV-UHFFFAOYSA-N
XLogP1.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 2405875) is 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is OVNFLIPONNNICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c17-12-16(20)18-7-9-19(10-8-18)23(21,22)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 352.84 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2405875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).