4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one

C18H20N2O3S — CID 122137342

IUPAC4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one
SMILESO=C1NCCN(CCS(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H20N2O3S/c21-18-17(15-7-3-1-4-8-15)20(12-11-19-18)13-14-24(22,23)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,19,21)
InChIKeyTWCOFQBQSZCTSS-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.63
Rot. Bonds5

About 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one

4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one (PubChem CID 122137342) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one
PubChem CID122137342
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one
SMILESO=C1NCCN(CCS(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H20N2O3S/c21-18-17(15-7-3-1-4-8-15)20(12-11-19-18)13-14-24(22,23)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,19,21)
InChIKeyTWCOFQBQSZCTSS-UHFFFAOYSA-N
XLogP1.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one (CID 122137342) is 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one is O=C1NCCN(CCS(=O)(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one?
The InChIKey is TWCOFQBQSZCTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-18-17(15-7-3-1-4-8-15)20(12-11-19-18)13-14-24(22,23)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,19,21).
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one?
4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one has a molecular weight of 344.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-3-phenylpiperazin-2-one is sourced from PubChem (CID 122137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).