1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C20H20Cl2N2O2S — CID 29202188

IUPAC1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O2S/c1-14(25)23-7-9-24(10-8-23)20(26)16-4-2-3-15(11-16)13-27-19-12-17(21)5-6-18(19)22/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHIHQIJQPGNPHKP-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.59
Rot. Bonds4

About 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 29202188) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID29202188
Molecular FormulaC20H20Cl2N2O2S
Molecular Weight423.37 g/mol
Exact Mass422.06
IUPAC Name1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O2S/c1-14(25)23-7-9-24(10-8-23)20(26)16-4-2-3-15(11-16)13-27-19-12-17(21)5-6-18(19)22/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHIHQIJQPGNPHKP-UHFFFAOYSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 29202188) is 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)CC1.
What is the InChIKey of 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is HIHQIJQPGNPHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c1-14(25)23-7-9-24(10-8-23)20(26)16-4-2-3-15(11-16)13-27-19-12-17(21)5-6-18(19)22/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 423.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 29202188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).