1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone

C20H21ClN2O4S2 — CID 18775394

IUPAC1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1
InChIInChI=1S/C20H21ClN2O4S2/c1-14(24)15-3-6-17(7-4-15)29(26,27)23-11-9-22(10-12-23)20(25)18-13-16(28-2)5-8-19(18)21/h3-8,13H,9-12H2,1-2H3
InChIKeyJCAWTPXKGCNWHP-UHFFFAOYSA-N
MW452.99 g/mol
LogP3.41
Rot. Bonds5

About 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 18775394) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID18775394
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC Name1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1
InChIInChI=1S/C20H21ClN2O4S2/c1-14(24)15-3-6-17(7-4-15)29(26,27)23-11-9-22(10-12-23)20(25)18-13-16(28-2)5-8-19(18)21/h3-8,13H,9-12H2,1-2H3
InChIKeyJCAWTPXKGCNWHP-UHFFFAOYSA-N
XLogP3.41
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768652
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 25479541
(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8624100
(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 51960585
1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 46486971
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 55532115
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779
1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 8623677
[4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55880293

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 18775394) is 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone is CSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1.
What is the InChIKey of 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is JCAWTPXKGCNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-14(24)15-3-6-17(7-4-15)29(26,27)23-11-9-22(10-12-23)20(25)18-13-16(28-2)5-8-19(18)21/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 452.99 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 18775394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).