(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

C16H16Cl2N2O3S3 — CID 27768652

IUPAC(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C16H16Cl2N2O3S3/c1-24-11-2-3-13(17)12(10-11)16(21)19-6-8-20(9-7-19)26(22,23)15-5-4-14(18)25-15/h2-5,10H,6-9H2,1H3
InChIKeyZGJVINGKASMNEP-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.92
Rot. Bonds4

About (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27768652) has the molecular formula C16H16Cl2N2O3S3 and a molecular weight of 451.42 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID27768652
Molecular FormulaC16H16Cl2N2O3S3
Molecular Weight451.42 g/mol
Exact Mass449.97
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C16H16Cl2N2O3S3/c1-24-11-2-3-13(17)12(10-11)16(21)19-6-8-20(9-7-19)26(22,23)15-5-4-14(18)25-15/h2-5,10H,6-9H2,1H3
InChIKeyZGJVINGKASMNEP-UHFFFAOYSA-N
XLogP3.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 6470865
1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 18775394
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 7944521
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805258
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 2971243
(2-anilinophenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768627
6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 27768794
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 112765531
[4-(aminomethyl)phenyl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 119268885
(2-chloro-5-methylsulfanylphenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 51960585
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 26679152

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 27768652) is (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is CSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ZGJVINGKASMNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3S3/c1-24-11-2-3-13(17)12(10-11)16(21)19-6-8-20(9-7-19)26(22,23)15-5-4-14(18)25-15/h2-5,10H,6-9H2,1H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 451.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27768652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).