1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone

C18H21ClN2O3S3 — CID 24680207

IUPAC1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C18H21ClN2O3S3/c1-13-3-4-14(2)15(11-13)25-12-17(22)20-7-9-21(10-8-20)27(23,24)18-6-5-16(19)26-18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyVSWWFBSTWRWHML-UHFFFAOYSA-N
MW445.03 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone (PubChem CID 24680207) has the molecular formula C18H21ClN2O3S3 and a molecular weight of 445.03 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
PubChem CID24680207
Molecular FormulaC18H21ClN2O3S3
Molecular Weight445.03 g/mol
Exact Mass444.04
IUPAC Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C18H21ClN2O3S3/c1-13-3-4-14(2)15(11-13)25-12-17(22)20-7-9-21(10-8-20)27(23,24)18-6-5-16(19)26-18/h3-6,11H,7-10,12H2,1-2H3
InChIKeyVSWWFBSTWRWHML-UHFFFAOYSA-N
XLogP3.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 26679152
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 19684812
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 35041590
2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46566261
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 112796511
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112801006
4-amino-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one
CID 120587011
2-(4-chlorophenyl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 18273497
(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768652
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 27562218
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone (CID 24680207) is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone is Cc1ccc(C)c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone?
The InChIKey is VSWWFBSTWRWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S3/c1-13-3-4-14(2)15(11-13)25-12-17(22)20-7-9-21(10-8-20)27(23,24)18-6-5-16(19)26-18/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone?
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone has a molecular weight of 445.03 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone is sourced from PubChem (CID 24680207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).