[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone

C21H23ClN2O2S — CID 32770596

IUPAC[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3cc(SC)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-3-15-4-6-16(7-5-15)20(25)23-10-12-24(13-11-23)21(26)18-14-17(27-2)8-9-19(18)22/h4-9,14H,3,10-13H2,1-2H3
InChIKeyHHMWZDJJEMAPAC-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.22
Rot. Bonds4

About [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone

[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 32770596) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
PubChem CID32770596
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3cc(SC)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-3-15-4-6-16(7-5-15)20(25)23-10-12-24(13-11-23)21(26)18-14-17(27-2)8-9-19(18)22/h4-9,14H,3,10-13H2,1-2H3
InChIKeyHHMWZDJJEMAPAC-UHFFFAOYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 167851258
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 112765531
(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 18775394
[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772704
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone
CID 112821217
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768652
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone (CID 32770596) is [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCN(C(=O)c3cc(SC)ccc3Cl)CC2)cc1.
What is the InChIKey of [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is HHMWZDJJEMAPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-3-15-4-6-16(7-5-15)20(25)23-10-12-24(13-11-23)21(26)18-14-17(27-2)8-9-19(18)22/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone?
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 402.95 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 32770596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).