2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H21ClN2O3S2 — CID 2640428

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H21ClN2O3S2/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3
InChIKeyHYGSVWDEULCQSZ-UHFFFAOYSA-N
MW424.98 g/mol
LogP3.27
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2640428) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2640428
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H21ClN2O3S2/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3
InChIKeyHYGSVWDEULCQSZ-UHFFFAOYSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2640428) is 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HYGSVWDEULCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 424.98 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2640428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).